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PUBCHEM-ZINC06904718

 MMsINC code: MMs03895497
Type: Neutral
Formula: C15H29N7O2
SMILES:   O=C(NC1NC(NC(=O)C2NCCNC2)CCC1)C1NCCNC1
InChI:   InChI=1/C15H29N7O2/c23-14(10-8-16-4-6-18-10)21-12-2-1-3-13(20-12)22-15(24)11-9-17-5-7-19-11/h10-13,16-20H,1-9H2,(H,21,23)(H,22,24)/t10-,11-,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=68.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.444 g/mol  logS: 0.41633  SlogP: -3.2327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673208  Sterimol/B1: 2.46078  Sterimol/B2: 2.5483  Sterimol/B3: 4.7509
  Sterimol/B4: 8.64687  Sterimol/L: 16.8478 
 
 Surface and Volume Properties
  Accessible surface: 613.593  Positive charged surface: 516.749  Negative charged surface: 96.8439  Volume: 328.125
  Hydrophobic surface: 414.46  Hydrophilic surface: 199.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03895498
PUBCHEM-ZINC06904718