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PUBCHEM-ZINC03694999

 MMsINC code: MMs03045531
Type: Neutral
Formula: C20H28N4O
SMILES:   O(C)c1ccc(-n2nc(c3CCCCNc23)C2CCCN(C2)C)cc1
InChI:   InChI=1/C20H28N4O/c1-23-13-5-6-15(14-23)19-18-7-3-4-12-21-20(18)24(22-19)16-8-10-17(25-2)11-9-16/h8-11,15,21H,3-7,12-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -2.79708  SlogP: 3.43827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917065  Sterimol/B1: 2.41933  Sterimol/B2: 3.34883  Sterimol/B3: 5.97818
  Sterimol/B4: 8.38077  Sterimol/L: 17.1039 
 
 Surface and Volume Properties
  Accessible surface: 620.79  Positive charged surface: 499.032  Negative charged surface: 121.758  Volume: 350.5
  Hydrophobic surface: 579.281  Hydrophilic surface: 41.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03045532
PUBCHEM-ZINC03694999