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CHEMDIV-ZINC06809307

 MMsINC code: MMs01036822
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCN1CC(CC(C1)C)C
InChI:   InChI=1/C20H26N4O/c1-14-10-15(2)12-23(11-14)8-5-9-24-13-21-18-16-6-3-4-7-17(16)22-19(18)20(24)25/h3-4,6-7,13-15,22H,5,8-12H2,1-2H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -3.68191  SlogP: 3.6515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772379  Sterimol/B1: 1.969  Sterimol/B2: 3.93423  Sterimol/B3: 4.46021
  Sterimol/B4: 7.15918  Sterimol/L: 18.1418 
 
 Surface and Volume Properties
  Accessible surface: 618.24  Positive charged surface: 438.247  Negative charged surface: 174.352  Volume: 343.75
  Hydrophobic surface: 481.655  Hydrophilic surface: 136.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01036823
CHEMDIV-ZINC06809307