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PUBCHEM-ZINC00977943

 MMsINC code: MMs02747880
Type: Neutral
Formula: C25H25N3
SMILES:   [nH]1c-2c(CCc3c-2n(nc3)-c2ccccc2)c2cc(ccc12)C1CCCCC1
InChI:   InChI=1/C25H25N3/c1-3-7-17(8-4-1)18-12-14-23-22(15-18)21-13-11-19-16-26-28(25(19)24(21)27-23)20-9-5-2-6-10-20/h2,5-6,9-10,12,14-17,27H,1,3-4,7-8,11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.496 g/mol  logS: -7.35955  SlogP: 6.16684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443167  Sterimol/B1: 2.53818  Sterimol/B2: 3.45035  Sterimol/B3: 3.78466
  Sterimol/B4: 9.34216  Sterimol/L: 17.8599 
 
 Surface and Volume Properties
  Accessible surface: 642.652  Positive charged surface: 439.563  Negative charged surface: 197.603  Volume: 375
  Hydrophobic surface: 622.726  Hydrophilic surface: 19.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.