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PUBCHEM-ZINC02008176

 MMsINC code: MMs02847528
Type: Neutral
Formula: C23H30N2
SMILES:   N1(CCCCC1)CCN1CC(c2c1cccc2)(CC)c1ccccc1
InChI:   InChI=1/C23H30N2/c1-2-23(20-11-5-3-6-12-20)19-25(22-14-8-7-13-21(22)23)18-17-24-15-9-4-10-16-24/h3,5-8,11-14H,2,4,9-10,15-19H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -4.50765  SlogP: 4.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183534  Sterimol/B1: 2.85484  Sterimol/B2: 4.37764  Sterimol/B3: 5.79689
  Sterimol/B4: 7.44652  Sterimol/L: 14.8924 
 
 Surface and Volume Properties
  Accessible surface: 587.462  Positive charged surface: 428.121  Negative charged surface: 159.341  Volume: 361.75
  Hydrophobic surface: 551.329  Hydrophilic surface: 36.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02847529
PUBCHEM-ZINC02008176