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PUBCHEM-ZINC01229306

 MMsINC code: MMs02790603
Type: Neutral
Formula: C23H30N2
SMILES:   N1(CCN(CC1)Cc1ccccc1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C23H30N2/c1-3-7-20(8-4-1)19-24-15-17-25(18-16-24)23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1-10,22-23H,11-19H2/t22-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -4.27636  SlogP: 4.797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644458  Sterimol/B1: 2.44497  Sterimol/B2: 3.56531  Sterimol/B3: 4.31784
  Sterimol/B4: 7.16163  Sterimol/L: 18.7851 
 
 Surface and Volume Properties
  Accessible surface: 632.631  Positive charged surface: 446.086  Negative charged surface: 186.544  Volume: 361
  Hydrophobic surface: 624.237  Hydrophilic surface: 8.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02790604
PUBCHEM-ZINC01229306