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CHEMDIV-ZINC00246284

 MMsINC code: MMs00845763
Type: Neutral
Formula: C21H26N2O
SMILES:   O=C(NC1CCCCC1)C(N(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H26N2O/c1-23(19-15-9-4-10-16-19)20(17-11-5-2-6-12-17)21(24)22-18-13-7-3-8-14-18/h2,4-6,9-12,15-16,18,20H,3,7-8,13-14H2,1H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.7239  SlogP: 4.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119879  Sterimol/B1: 2.62315  Sterimol/B2: 4.84387  Sterimol/B3: 6.61794
  Sterimol/B4: 7.46606  Sterimol/L: 13.7617 
 
 Surface and Volume Properties
  Accessible surface: 587.573  Positive charged surface: 402.167  Negative charged surface: 185.406  Volume: 339.625
  Hydrophobic surface: 567.007  Hydrophilic surface: 20.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.