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COMGENEX-ZINC06769075

 MMsINC code: MMs01202552
Type: Neutral
Formula: C24H29N5O2
SMILES:   O(C(C(=O)N(Cc1nnn(c1)-c1ccccc1)CCN1CCCC1)c1ccccc1)C
InChI:   InChI=1/C24H29N5O2/c1-31-23(20-10-4-2-5-11-20)24(30)28(17-16-27-14-8-9-15-27)18-21-19-29(26-25-21)22-12-6-3-7-13-22/h2-7,10-13,19,23H,8-9,14-18H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -3.61292  SlogP: 3.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183013  Sterimol/B1: 2.92833  Sterimol/B2: 4.4567  Sterimol/B3: 5.71927
  Sterimol/B4: 10.4268  Sterimol/L: 15.8366 
 
 Surface and Volume Properties
  Accessible surface: 729.025  Positive charged surface: 477.213  Negative charged surface: 251.812  Volume: 420.375
  Hydrophobic surface: 646.371  Hydrophilic surface: 82.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01202553
COMGENEX-ZINC06769075