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CHEMDIV-ZINC05142548

 MMsINC code: MMs00991616
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN1CCc2c(C1)cccc2
InChI:   InChI=1/C25H27N3O2/c29-24(19-28-16-6-12-23(28)25(30)21-9-2-1-3-10-21)26-14-7-15-27-17-13-20-8-4-5-11-22(20)18-27/h1-6,8-12,16H,7,13-15,17-19H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -4.17184  SlogP: 3.81647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508252  Sterimol/B1: 2.77522  Sterimol/B2: 3.00981  Sterimol/B3: 4.95406
  Sterimol/B4: 8.57318  Sterimol/L: 20.6473 
 
 Surface and Volume Properties
  Accessible surface: 731.844  Positive charged surface: 468.366  Negative charged surface: 263.477  Volume: 405.75
  Hydrophobic surface: 644.631  Hydrophilic surface: 87.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00991617
CHEMDIV-ZINC05142548