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CHEMDIV-ZINC06912661

 MMsINC code: MMs01059950
Type: Neutral
Formula: C21H32N4O
SMILES:   O=C(NCCCN1CCN(CC1)C)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C21H32N4O/c1-5-25-17(3)16(2)19-15-18(7-8-20(19)25)21(26)22-9-6-10-24-13-11-23(4)12-14-24/h7-8,15H,5-6,9-14H2,1-4H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -2.66238  SlogP: 2.91174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161264  Sterimol/B1: 2.50154  Sterimol/B2: 2.60289  Sterimol/B3: 3.75837
  Sterimol/B4: 7.72244  Sterimol/L: 21.3216 
 
 Surface and Volume Properties
  Accessible surface: 686.721  Positive charged surface: 528.459  Negative charged surface: 153.042  Volume: 382.375
  Hydrophobic surface: 610.597  Hydrophilic surface: 76.124
 
 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


MMs01059951
CHEMDIV-ZINC06912661