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OAKWOOD-ZINC02599625

 MMsINC code: MMs02547378
Type: Neutral
Formula: C20H24N4O
SMILES:   O(C)c1cc(ccc1)-c1nc2n(C=CC=C2C)c1CN1CCNCC1
InChI:   InChI=1/C20H24N4O/c1-15-5-4-10-24-18(14-23-11-8-21-9-12-23)19(22-20(15)24)16-6-3-7-17(13-16)25-2/h3-7,10,13,21H,8-9,11-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -3.01838  SlogP: 3.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889858  Sterimol/B1: 2.18898  Sterimol/B2: 2.60722  Sterimol/B3: 4.60189
  Sterimol/B4: 11.537  Sterimol/L: 15.1813 
 
 Surface and Volume Properties
  Accessible surface: 586.943  Positive charged surface: 436.933  Negative charged surface: 150.01  Volume: 340.625
  Hydrophobic surface: 527.806  Hydrophilic surface: 59.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02547379
OAKWOOD-ZINC02599625