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NCID-ZINC01602381

 MMsINC code: MMs02255270
Type: Neutral
Formula: C21H29N3O
SMILES:   O(C)c1ccc(cc1)CN(CCN1CCCCC1)c1nccc(c1)C
InChI:   InChI=1/C21H29N3O/c1-18-10-11-22-21(16-18)24(15-14-23-12-4-3-5-13-23)17-19-6-8-20(25-2)9-7-19/h6-11,16H,3-5,12-15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.30965  SlogP: 4.15752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111549  Sterimol/B1: 2.32334  Sterimol/B2: 2.72377  Sterimol/B3: 5.35402
  Sterimol/B4: 9.73154  Sterimol/L: 16.9709 
 
 Surface and Volume Properties
  Accessible surface: 642.259  Positive charged surface: 493.726  Negative charged surface: 148.533  Volume: 360.375
  Hydrophobic surface: 613.204  Hydrophilic surface: 29.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02255271
NCID-ZINC01602381