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CHEMDIV-ZINC06877320

MMsINC code: MMs01052597

Type: Neutral
Formula: C23H28ClN3O
SMILES:   Clc1cccc(NC(=O)N2CCC(CC2)CN2CCc3c(C2)cccc3)c1C
InChI:   InChI=1/C23H28ClN3O/c1-17-21(24)7-4-8-22(17)25-23(28)27-13-9-18(10-14-27)15-26-12-11-19-5-2-3-6-20(19)16-26/h2-8,18H,9-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.95 g/mol  logS: -4.69533  SlogP: 5.21699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677745  Sterimol/B1: 2.45642  Sterimol/B2: 4.11103  Sterimol/B3: 4.23297
  Sterimol/B4: 7.80705  Sterimol/L: 19.4445 
 
 Surface and Volume Properties
  Accessible surface: 670.082  Positive charged surface: 434.845  Negative charged surface: 235.237  Volume: 392.25
  Hydrophobic surface: 640.82  Hydrophilic surface: 29.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01052598
CHEMDIV-ZINC06877320