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NCID-ZINC05742211

 MMsINC code: MMs02493293
Type: Ionized
Formula: C26H32FN6O3+
SMILES:   Fc1cc2c(N(C=C(C(=O)[O-])C2=O)c2ncc(N3CC[NH+](CC3)C)cc2)cc1N1
CC([NH2+]C(C1)C)C
InChI:   InChI=1/C26H31FN6O3/c1-16-13-32(14-17(2)29-16)23-11-22-19(10-21(23)27)25(34)20(26(35)36)15-33(22)24-5-4-18(12-28-24)31-8-6-30(3)7-9-31/h4-5,10-12,15-17,29H,6-9,13-14H2,1-3H3,(H,35,36)/p+1/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.579 g/mol  logS: -3.89942  SlogP: -1.316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0810874  Sterimol/B1: 2.14615  Sterimol/B2: 2.23889  Sterimol/B3: 6.10223
  Sterimol/B4: 13.1278  Sterimol/L: 17.2686 
 
 Surface and Volume Properties
  Accessible surface: 791.461  Positive charged surface: 564.59  Negative charged surface: 226.871  Volume: 472.375
  Hydrophobic surface: 521.504  Hydrophilic surface: 269.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02493292
NCID-ZINC05742211