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NCID-ZINC05386487

 MMsINC code: MMs02457700
Type: Ionized
Formula: C26H30N4O5+2
SMILES:   Oc1c2c(cc3c1ccc(CC)c3C(OC)=O)C(=O)c1c(C2=O)c(NCC[NH3+])ccc1N
CC[NH3+]
InChI:   InChI=1/C26H28N4O5/c1-3-13-4-5-14-15(19(13)26(34)35-2)12-16-20(23(14)31)25(33)22-18(30-11-9-28)7-6-17(29-10-8-27)21(22)24(16)32/h4-7,12,29-31H,3,8-11,27-28H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.549 g/mol  logS: -5.69866  SlogP: 0.97737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019805  Sterimol/B1: 2.66347  Sterimol/B2: 3.98853  Sterimol/B3: 5.60825
  Sterimol/B4: 10.4143  Sterimol/L: 18.8569 
 
 Surface and Volume Properties
  Accessible surface: 789.672  Positive charged surface: 601.104  Negative charged surface: 176.918  Volume: 451.375
  Hydrophobic surface: 485.275  Hydrophilic surface: 304.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02457699
NCID-ZINC05386487