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NCID-ZINC01621991

 MMsINC code: MMs02269810
Type: Neutral
Formula: C21H24N2O
SMILES:   O(C(C)(c1ccccc1)c1nc2c(cc1)cccc2)CCN(C)C
InChI:   InChI=1/C21H24N2O/c1-21(24-16-15-23(2)3,18-10-5-4-6-11-18)20-14-13-17-9-7-8-12-19(17)22-20/h4-14H,15-16H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.23554  SlogP: 4.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195962  Sterimol/B1: 1.969  Sterimol/B2: 5.09431  Sterimol/B3: 6.2663
  Sterimol/B4: 6.59096  Sterimol/L: 15.0186 
 
 Surface and Volume Properties
  Accessible surface: 582.872  Positive charged surface: 403.472  Negative charged surface: 173.985  Volume: 335.25
  Hydrophobic surface: 558.399  Hydrophilic surface: 24.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02269811
NCID-ZINC01621991