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PUBCHEM-ZINC03607788

 MMsINC code: MMs03020691
Type: Neutral
Formula: C21H28N2
SMILES:   N(CCN(C)C)(C1CCCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C21H28N2/c1-22(2)16-17-23(19-12-4-3-5-13-19)21-15-9-7-11-18-10-6-8-14-20(18)21/h3-6,8,10,12-14,21H,7,9,11,15-17H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -4.39416  SlogP: 4.61777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256413  Sterimol/B1: 2.18492  Sterimol/B2: 4.06653  Sterimol/B3: 4.18186
  Sterimol/B4: 8.9264  Sterimol/L: 13.0152 
 
 Surface and Volume Properties
  Accessible surface: 543.357  Positive charged surface: 410.086  Negative charged surface: 133.271  Volume: 336.25
  Hydrophobic surface: 540.514  Hydrophilic surface: 2.843
 
 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


MMs03020692
PUBCHEM-ZINC03607788