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ANALYTICONDISCOVERY-ZINC08298533

 MMsINC code: MMs00040406
Type: Neutral
Formula: C20H25N5O
SMILES:   O=C(NC1CC1)C1C2CC(N(C1)CC2)Cn1nnc(c1)-c1ccccc1
InChI:   InChI=1/C20H25N5O/c26-20(21-16-6-7-16)18-12-24-9-8-15(18)10-17(24)11-25-13-19(22-23-25)14-4-2-1-3-5-14/h1-5,13,15-18H,6-12H2,(H,21,26)/t15-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -2.78724  SlogP: 2.2005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813627  Sterimol/B1: 3.09842  Sterimol/B2: 3.50934  Sterimol/B3: 4.22332
  Sterimol/B4: 7.36105  Sterimol/L: 18.6188 
 
 Surface and Volume Properties
  Accessible surface: 629.769  Positive charged surface: 411.2  Negative charged surface: 218.569  Volume: 349.875
  Hydrophobic surface: 504.187  Hydrophilic surface: 125.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00040407
ANALYTICONDISCOVERY-ZINC08298533