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CHEMDIV-ZINC06877492

 MMsINC code: MMs01052912
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(CC(=O)N2C1CCCC2)Cc1ccc(cc1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C24H27N3O3/c1-17-5-7-18(8-6-17)14-25-23(29)20-11-9-19(10-12-20)15-26-16-22(28)27-13-3-2-4-21(27)24(26)30/h5-12,21H,2-4,13-16H2,1H3,(H,25,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.78254  SlogP: 3.18112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909045  Sterimol/B1: 3.08716  Sterimol/B2: 3.27211  Sterimol/B3: 5.83799
  Sterimol/B4: 6.50141  Sterimol/L: 19.5636 
 
 Surface and Volume Properties
  Accessible surface: 711.584  Positive charged surface: 466.608  Negative charged surface: 244.975  Volume: 398
  Hydrophobic surface: 586.009  Hydrophilic surface: 125.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.