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ENAMINE-ZINC03464132

 MMsINC code: MMs01458678
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NCCC=2CCCCC=2)C1=O)CC
InChI:   InChI=1/C21H26ClN3O3/c1-2-21(16-8-10-17(22)11-9-16)19(27)25(20(28)24-21)14-18(26)23-13-12-15-6-4-3-5-7-15/h6,8-11H,2-5,7,12-14H2,1H3,(H,23,26)(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -5.20558  SlogP: 3.8153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580954  Sterimol/B1: 2.16541  Sterimol/B2: 3.30836  Sterimol/B3: 4.39627
  Sterimol/B4: 10.1276  Sterimol/L: 17.494 
 
 Surface and Volume Properties
  Accessible surface: 686.522  Positive charged surface: 419.406  Negative charged surface: 267.116  Volume: 381.375
  Hydrophobic surface: 534.39  Hydrophilic surface: 152.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.