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PUBCHEM-ZINC02008200

 MMsINC code: MMs02847556
Type: Neutral
Formula: C21H28N2
SMILES:   N(CCN1CC(c2c1cccc2)(C)c1ccccc1)(CC)CC
InChI:   InChI=1/C21H28N2/c1-4-22(5-2)15-16-23-17-21(3,18-11-7-6-8-12-18)19-13-9-10-14-20(19)23/h6-14H,4-5,15-17H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -3.8927  SlogP: 4.1544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880106  Sterimol/B1: 2.90568  Sterimol/B2: 4.17876  Sterimol/B3: 4.32729
  Sterimol/B4: 6.49417  Sterimol/L: 16.0728 
 
 Surface and Volume Properties
  Accessible surface: 583.044  Positive charged surface: 398.435  Negative charged surface: 184.608  Volume: 339.125
  Hydrophobic surface: 508.482  Hydrophilic surface: 74.562
 
 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


MMs02847557
PUBCHEM-ZINC02008200