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PUBCHEM-ZINC00757637

MMsINC code: MMs02737813

Type: Neutral
Formula: C25H33N3
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C25H33N3/c1-3-8-23(9-4-1)12-7-15-26-18-20-28(21-19-26)25-13-16-27(17-14-25)22-24-10-5-2-6-11-24/h1-12,25H,13-22H2/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.56 g/mol  logS: -4.02705  SlogP: 4.2484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318613  Sterimol/B1: 3.30962  Sterimol/B2: 3.35493  Sterimol/B3: 4.0009
  Sterimol/B4: 5.61695  Sterimol/L: 22.591 
 
 Surface and Volume Properties
  Accessible surface: 710.861  Positive charged surface: 504.155  Negative charged surface: 206.706  Volume: 406.375
  Hydrophobic surface: 687.372  Hydrophilic surface: 23.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02737814
PUBCHEM-ZINC00757637