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CHEMDIV-ZINC06932511

 MMsINC code: MMs01064065
Type: Neutral
Formula: C18H25N5
SMILES:   n1cnc2n3CCCCCc3nc2c1NCCC=1CCCCC=1
InChI:   InChI=1/C18H25N5/c1-3-7-14(8-4-1)10-11-19-17-16-18(21-13-20-17)23-12-6-2-5-9-15(23)22-16/h7,13H,1-6,8-12H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.433 g/mol  logS: -4.06202  SlogP: 4.12147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384613  Sterimol/B1: 2.52542  Sterimol/B2: 3.42311  Sterimol/B3: 3.72699
  Sterimol/B4: 7.09725  Sterimol/L: 18.7145 
 
 Surface and Volume Properties
  Accessible surface: 589.719  Positive charged surface: 482.669  Negative charged surface: 107.05  Volume: 316.5
  Hydrophobic surface: 480.311  Hydrophilic surface: 109.408
 
 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: no related molecules available.