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CHEMDIV-ZINC06877393

 MMsINC code: MMs01052743
Type: Neutral
Formula: C23H28ClN3O
SMILES:   Clc1cc(NC(=O)N2CC(CCC2)CN2CCc3c(C2)cccc3)c(cc1)C
InChI:   InChI=1/C23H28ClN3O/c1-17-8-9-21(24)13-22(17)25-23(28)27-11-4-5-18(15-27)14-26-12-10-19-6-2-3-7-20(19)16-26/h2-3,6-9,13,18H,4-5,10-12,14-16H2,1H3,(H,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0161 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: 0.0985299  Sterimol/B1: 2.06932  Sterimol/B2: 4.96062  Sterimol/B3: 5.3043
  Sterimol/B4: 7.84312  Sterimol/L: 18.5207 
 
 Surface and Volume Properties
  Accessible surface: 685.436  Positive charged surface: 433.235  Negative charged surface: 252.201  Volume: 393.125
  Hydrophobic surface: 653.394  Hydrophilic surface: 32.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01052744
CHEMDIV-ZINC06877393