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NCID-ZINC01861200

 MMsINC code: MMs02373744
Type: Ionized
Formula: C24H29N6O2+
SMILES:   O=C(Nc1cc2cc([nH]c2cc1)C(=O)NCC[NH+](CC)CC)c1[nH]c2c(c1)cc(N
)cc2
InChI:   InChI=1/C24H28N6O2/c1-3-30(4-2)10-9-26-23(31)21-14-16-12-18(6-8-20(16)28-21)27-24(32)22-13-15-11-17(25)5-7-19(15)29-22/h5-8,11-14,28-29H,3-4,9-10,25H2,1-2H3,(H,26,31)(H,27,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.536 g/mol  logS: -4.63544  SlogP: 2.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011315  Sterimol/B1: 2.37333  Sterimol/B2: 3.18381  Sterimol/B3: 3.41025
  Sterimol/B4: 8.15871  Sterimol/L: 26.0871 
 
 Surface and Volume Properties
  Accessible surface: 783.305  Positive charged surface: 508.242  Negative charged surface: 264.227  Volume: 429.125
  Hydrophobic surface: 528.227  Hydrophilic surface: 255.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02373743
NCID-ZINC01861200