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IBS-ZINC02116123

 MMsINC code: MMs01788785
Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(NC(Cc1ccccc1)C)CCNC(Cc1ccccc1)C
InChI:   InChI=1/C21H28N2O/c1-17(15-19-9-5-3-6-10-19)22-14-13-21(24)23-18(2)16-20-11-7-4-8-12-20/h3-12,17-18,22H,13-16H2,1-2H3,(H,23,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -3.72513  SlogP: 3.34464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845561  Sterimol/B1: 2.09458  Sterimol/B2: 2.41511  Sterimol/B3: 5.25124
  Sterimol/B4: 8.29439  Sterimol/L: 16.5071 
 
 Surface and Volume Properties
  Accessible surface: 651.791  Positive charged surface: 416.006  Negative charged surface: 235.785  Volume: 352
  Hydrophobic surface: 576.549  Hydrophilic surface: 75.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01788786
IBS-ZINC02116123