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ENAMINE-ZINC07158142

 MMsINC code: MMs01723517
Type: Neutral
Formula: C19H30N4O
SMILES:   O=C(NC1CCCCC1C)C(N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C19H30N4O/c1-15-7-3-4-8-17(15)21-19(24)16(2)22-11-13-23(14-12-22)18-9-5-6-10-20-18/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3,(H,21,24)/t15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.476 g/mol  logS: -2.58483  SlogP: 2.287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078691  Sterimol/B1: 2.36494  Sterimol/B2: 2.88407  Sterimol/B3: 5.33066
  Sterimol/B4: 6.23608  Sterimol/L: 18.1632 
 
 Surface and Volume Properties
  Accessible surface: 601.216  Positive charged surface: 461.53  Negative charged surface: 139.686  Volume: 346.625
  Hydrophobic surface: 520.67  Hydrophilic surface: 80.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01723518
ENAMINE-ZINC07158142