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PUBCHEM-ZINC03644905

 MMsINC code: MMs03032553
Type: Neutral
Formula: C21H30N4O
SMILES:   O(C)c1c(cc(cc1C)CN1CCN(CC1)c1ncccc1NCC)C
InChI:   InChI=1/C21H30N4O/c1-5-22-19-7-6-8-23-21(19)25-11-9-24(10-12-25)15-18-13-16(2)20(26-4)17(3)14-18/h6-8,13-14,22H,5,9-12,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -2.67503  SlogP: 3.72744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089377  Sterimol/B1: 2.09442  Sterimol/B2: 3.91256  Sterimol/B3: 4.6204
  Sterimol/B4: 8.29537  Sterimol/L: 18.0073 
 
 Surface and Volume Properties
  Accessible surface: 671.505  Positive charged surface: 535.167  Negative charged surface: 136.338  Volume: 373.875
  Hydrophobic surface: 607.797  Hydrophilic surface: 63.708
 
 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


MMs03032554
PUBCHEM-ZINC03644905