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ASINEX-ZINC04897653

 MMsINC code: MMs00398178
Type: Neutral
Formula: C25H31N3O3
SMILES:   O=C(N1CCC(NC(=O)C(NC(=O)C)Cc2ccccc2C)CC1)c1cc(ccc1)C
InChI:   InChI=1/C25H31N3O3/c1-17-7-6-10-21(15-17)25(31)28-13-11-22(12-14-28)27-24(30)23(26-19(3)29)16-20-9-5-4-8-18(20)2/h4-10,15,22-23H,11-14,16H2,1-3H3,(H,26,29)(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.10711  SlogP: 2.77161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116671  Sterimol/B1: 2.34363  Sterimol/B2: 3.24255  Sterimol/B3: 6.31533
  Sterimol/B4: 8.36295  Sterimol/L: 18.7821 
 
 Surface and Volume Properties
  Accessible surface: 732.517  Positive charged surface: 468.855  Negative charged surface: 263.662  Volume: 422.75
  Hydrophobic surface: 639.03  Hydrophilic surface: 93.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.