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NIH-ZINC04409989

 MMsINC code: MMs02535560
Type: Neutral
Formula: C25H31N5O3
SMILES:   O(C)c1cc(ccc1)CC(NC(=O)C)C(=O)NC1CCN(CC1)c1nc(cc(C)c1C#N)C
InChI:   InChI=1/C25H31N5O3/c1-16-12-17(2)27-24(22(16)15-26)30-10-8-20(9-11-30)29-25(32)23(28-18(3)31)14-19-6-5-7-21(13-19)33-4/h5-7,12-13,20,23H,8-11,14H2,1-4H3,(H,28,31)(H,29,32)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.555 g/mol  logS: -4.28828  SlogP: 2.41109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358846  Sterimol/B1: 2.73711  Sterimol/B2: 3.46798  Sterimol/B3: 4.7224
  Sterimol/B4: 7.66481  Sterimol/L: 22.6425 
 
 Surface and Volume Properties
  Accessible surface: 777.684  Positive charged surface: 535.297  Negative charged surface: 242.387  Volume: 443.625
  Hydrophobic surface: 637.945  Hydrophilic surface: 139.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.