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CHEMBRIDGE-ZINC04134193

 MMsINC code: MMs00762770
Type: Neutral
Formula: C25H35N3
SMILES:   N1(CCN(CC1)CCCc1ccccc1)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C25H35N3/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/h1-6,8-11,25H,7,12-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.576 g/mol  logS: -3.78447  SlogP: 4.16777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368784  Sterimol/B1: 3.03867  Sterimol/B2: 3.15855  Sterimol/B3: 4.57836
  Sterimol/B4: 5.94738  Sterimol/L: 22.4948 
 
 Surface and Volume Properties
  Accessible surface: 721.277  Positive charged surface: 533.641  Negative charged surface: 187.636  Volume: 413.5
  Hydrophobic surface: 711.654  Hydrophilic surface: 9.623
 
 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


MMs00762771
CHEMBRIDGE-ZINC04134193