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ENAMINE-ZINC05902333

 MMsINC code: MMs01644981
Type: Neutral
Formula: C23H29ClN4O2
SMILES:   Clc1ccc(cc1)COCC(O)CN1CCN(CC1)Cc1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C23H29ClN4O2/c1-18-22(28-9-3-2-4-23(28)25-18)15-27-12-10-26(11-13-27)14-21(29)17-30-16-19-5-7-20(24)8-6-19/h2-9,21,29H,10-17H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=115.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.964 g/mol  logS: -3.4425  SlogP: 3.57052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555364  Sterimol/B1: 2.25245  Sterimol/B2: 4.10771  Sterimol/B3: 5.0333
  Sterimol/B4: 8.09413  Sterimol/L: 20.1568 
 
 Surface and Volume Properties
  Accessible surface: 750.101  Positive charged surface: 478.619  Negative charged surface: 271.481  Volume: 418.875
  Hydrophobic surface: 668.915  Hydrophilic surface: 81.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01644982
ENAMINE-ZINC05902333