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CHEMDIV-ZINC04894154

 MMsINC code: MMs00961798
Type: Neutral
Formula: C24H27ClN2O2
SMILES:   Clc1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C24H27ClN2O2/c1-15-8-7-13-21(16(15)2)26-23(28)22-18-10-4-5-11-19(18)24(29)27(22)14-17-9-3-6-12-20(17)25/h3-6,9-12,15-16,21-22H,7-8,13-14H2,1-2H3,(H,26,28)/t15-,16+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.945 g/mol  logS: -6.41031  SlogP: 5.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993255  Sterimol/B1: 3.15867  Sterimol/B2: 3.95561  Sterimol/B3: 4.65246
  Sterimol/B4: 9.07344  Sterimol/L: 16.1047 
 
 Surface and Volume Properties
  Accessible surface: 655.142  Positive charged surface: 390.244  Negative charged surface: 264.898  Volume: 399.375
  Hydrophobic surface: 570.181  Hydrophilic surface: 84.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.