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IFLAB-ZINC02716608

 MMsINC code: MMs02001011
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(CC(=O)Nc1cc(ccc1C)C)c1c2c(ccc1)C(=O)N(CC2)Cc1cccnc1
InChI:   InChI=1/C25H25N3O3/c1-17-8-9-18(2)22(13-17)27-24(29)16-31-23-7-3-6-21-20(23)10-12-28(25(21)30)15-19-5-4-11-26-14-19/h3-9,11,13-14H,10,12,15-16H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.79985  SlogP: 4.18081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444064  Sterimol/B1: 2.2088  Sterimol/B2: 2.4507  Sterimol/B3: 5.58207
  Sterimol/B4: 9.44614  Sterimol/L: 20.3506 
 
 Surface and Volume Properties
  Accessible surface: 714.214  Positive charged surface: 481.199  Negative charged surface: 233.015  Volume: 406.25
  Hydrophobic surface: 629.898  Hydrophilic surface: 84.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.