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COMGENEX-ZINC05095653

 MMsINC code: MMs01173875
Type: Neutral
Formula: C20H25N5O
SMILES:   O=C(NCCN(C)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H25N5O/c1-15-7-9-16(10-8-15)25-19(20(26)21-11-13-23(2)3)14-17(22-25)18-6-5-12-24(18)4/h5-10,12,14H,11,13H2,1-4H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -2.91086  SlogP: 2.83682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367205  Sterimol/B1: 2.04808  Sterimol/B2: 2.99819  Sterimol/B3: 3.02724
  Sterimol/B4: 13.8261  Sterimol/L: 15.7254 
 
 Surface and Volume Properties
  Accessible surface: 667.867  Positive charged surface: 469.721  Negative charged surface: 198.146  Volume: 358.625
  Hydrophobic surface: 593.836  Hydrophilic surface: 74.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs01173876
COMGENEX-ZINC05095653