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AURORAFEINCHEMIE-ZINC04083366

 MMsINC code: MMs00467468
Type: Neutral
Formula: C24H29N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C24H29N3O4/c25-20(15-17-7-3-1-4-8-17)23(29)27-13-11-19(12-14-27)22(28)26-21(24(30)31)16-18-9-5-2-6-10-18/h1-10,19-21H,11-16,25H2,(H,26,28)(H,30,31)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.48449  SlogP: 1.60704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800959  Sterimol/B1: 2.62675  Sterimol/B2: 3.2344  Sterimol/B3: 5.11127
  Sterimol/B4: 8.43507  Sterimol/L: 18.3641 
 
 Surface and Volume Properties
  Accessible surface: 711.422  Positive charged surface: 441.791  Negative charged surface: 269.631  Volume: 411.75
  Hydrophobic surface: 522.4  Hydrophilic surface: 189.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.