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CHEMDIV-ZINC06918009

 MMsINC code: MMs01062134
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(c2ccc(cc2)CC(=O)NC2CCCC(C)C2C)C(=O)Nc2c1cccc2
InChI:   InChI=1/C24H27N3O3/c1-15-6-5-9-20(16(15)2)25-22(28)14-17-10-12-18(13-11-17)27-23(29)19-7-3-4-8-21(19)26-24(27)30/h3-4,7-8,10-13,15-16,20H,5-6,9,14H2,1-2H3,(H,25,28)(H,26,30)/t15-,16+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -6.0515  SlogP: 4.36227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044987  Sterimol/B1: 2.81935  Sterimol/B2: 3.43494  Sterimol/B3: 4.22269
  Sterimol/B4: 5.21071  Sterimol/L: 21.5287 
 
 Surface and Volume Properties
  Accessible surface: 691.889  Positive charged surface: 444.356  Negative charged surface: 247.532  Volume: 393.625
  Hydrophobic surface: 538.782  Hydrophilic surface: 153.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.