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ENAMINE-ZINC02651648

 MMsINC code: MMs01275830
Type: Neutral
Formula: C19H30N4O
SMILES:   O=C(NCC1CCCCC1)C(N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C19H30N4O/c1-16(19(24)21-15-17-7-3-2-4-8-17)22-11-13-23(14-12-22)18-9-5-6-10-20-18/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.476 g/mol  logS: -3.08629  SlogP: 2.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462608  Sterimol/B1: 2.30171  Sterimol/B2: 2.48559  Sterimol/B3: 4.46647
  Sterimol/B4: 5.52977  Sterimol/L: 20.2472 
 
 Surface and Volume Properties
  Accessible surface: 613.491  Positive charged surface: 486.07  Negative charged surface: 127.421  Volume: 344.125
  Hydrophobic surface: 541.22  Hydrophilic surface: 72.271
 
 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


MMs01275831
ENAMINE-ZINC02651648