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PUBCHEM-ZINC02191268

 MMsINC code: MMs02883802
Type: Neutral
Formula: C17H29N5O
SMILES:   O=C(NCCN(CC)CC)c1ccc(nc1)N1CCN(CC1)C
InChI:   InChI=1/C17H29N5O/c1-4-21(5-2)9-8-18-17(23)15-6-7-16(19-14-15)22-12-10-20(3)11-13-22/h6-7,14H,4-5,8-13H2,1-3H3,(H,18,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.453 g/mol  logS: -1.11058  SlogP: 0.905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288544  Sterimol/B1: 2.71865  Sterimol/B2: 3.3549  Sterimol/B3: 4.4038
  Sterimol/B4: 5.71947  Sterimol/L: 19.8767 
 
 Surface and Volume Properties
  Accessible surface: 631.637  Positive charged surface: 520.73  Negative charged surface: 110.907  Volume: 335.875
  Hydrophobic surface: 520.021  Hydrophilic surface: 111.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02883803
PUBCHEM-ZINC02191268