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PUBCHEM-ZINC02008196

 MMsINC code: MMs02847552
Type: Neutral
Formula: C21H26N2O
SMILES:   O1CCN(CC1)CCN1CC(c2c1cccc2)(C)c1ccccc1
InChI:   InChI=1/C21H26N2O/c1-21(18-7-3-2-4-8-18)17-23(20-10-6-5-9-19(20)21)12-11-22-13-15-24-16-14-22/h2-10H,11-17H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -3.52976  SlogP: 3.1448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812021  Sterimol/B1: 2.35308  Sterimol/B2: 3.14965  Sterimol/B3: 4.91999
  Sterimol/B4: 7.27173  Sterimol/L: 16.8727 
 
 Surface and Volume Properties
  Accessible surface: 581.403  Positive charged surface: 416.507  Negative charged surface: 164.896  Volume: 337.125
  Hydrophobic surface: 537.401  Hydrophilic surface: 44.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02847553
PUBCHEM-ZINC02008196