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PUBCHEM-ZINC02008164

 MMsINC code: MMs02847514
Type: Neutral
Formula: C21H28N2
SMILES:   N(CCCN1CC(c2c1cccc2)(CC)c1ccccc1)(C)C
InChI:   InChI=1/C21H28N2/c1-4-21(18-11-6-5-7-12-18)17-23(16-10-15-22(2)3)20-14-9-8-13-19(20)21/h5-9,11-14H,4,10,15-17H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -3.95527  SlogP: 4.1544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930662  Sterimol/B1: 2.37658  Sterimol/B2: 3.40164  Sterimol/B3: 6.06443
  Sterimol/B4: 6.30044  Sterimol/L: 17.1115 
 
 Surface and Volume Properties
  Accessible surface: 576.157  Positive charged surface: 429.639  Negative charged surface: 146.518  Volume: 338.625
  Hydrophobic surface: 538.499  Hydrophilic surface: 37.658
 
 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


MMs02847515
PUBCHEM-ZINC02008164