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PUBCHEM-ZINC02008185

 MMsINC code: MMs02847538
Type: Neutral
Formula: C23H30N2
SMILES:   N1(CCCCC1)CCCN1CC(c2c1cccc2)(C)c1ccccc1
InChI:   InChI=1/C23H30N2/c1-23(20-11-4-2-5-12-20)19-25(22-14-7-6-13-21(22)23)18-10-17-24-15-8-3-9-16-24/h2,4-7,11-14H,3,8-10,15-19H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -4.1942  SlogP: 4.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100785  Sterimol/B1: 1.96935  Sterimol/B2: 4.93911  Sterimol/B3: 6.5014
  Sterimol/B4: 6.78712  Sterimol/L: 16.6193 
 
 Surface and Volume Properties
  Accessible surface: 630.517  Positive charged surface: 452.416  Negative charged surface: 178.101  Volume: 364
  Hydrophobic surface: 604.888  Hydrophilic surface: 25.629
 
 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


MMs02847539
PUBCHEM-ZINC02008185