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ENAMINE-ZINC03464394

 MMsINC code: MMs01458815
Type: Neutral
Formula: C21H28ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC2CCCCCCC2)C1=O)CC
InChI:   InChI=1/C21H28ClN3O3/c1-2-21(15-10-12-16(22)13-11-15)19(27)25(20(28)24-21)14-18(26)23-17-8-6-4-3-5-7-9-17/h10-13,17H,2-9,14H2,1H3,(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)=102.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.926 g/mol  logS: -5.73981  SlogP: 4.0377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994476  Sterimol/B1: 2.08517  Sterimol/B2: 4.03021  Sterimol/B3: 4.3305
  Sterimol/B4: 10.1528  Sterimol/L: 15.0492 
 
 Surface and Volume Properties
  Accessible surface: 664.837  Positive charged surface: 395.405  Negative charged surface: 269.433  Volume: 381.75
  Hydrophobic surface: 535.288  Hydrophilic surface: 129.549
 
 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.