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NCID-ZINC01663022

 MMsINC code: MMs02299606
Type: Neutral
Formula: C24H25N5O4
SMILES:   O(C(=O)c1n(cc(NC(=O)c2n(cc(NC(=O)CCc3c4c([nH]c3)cccc4)c2)C)c
1)C)C
InChI:   InChI=1/C24H25N5O4/c1-28-13-16(26-22(30)9-8-15-12-25-19-7-5-4-6-18(15)19)10-20(28)23(31)27-17-11-21(24(32)33-3)29(2)14-17/h4-7,10-14,25H,8-9H2,1-3H3,(H,26,30)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.495 g/mol  logS: -2.92018  SlogP: 4.17347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321747  Sterimol/B1: 2.28593  Sterimol/B2: 4.54945  Sterimol/B3: 4.84911
  Sterimol/B4: 10.0543  Sterimol/L: 23.7558 
 
 Surface and Volume Properties
  Accessible surface: 775.865  Positive charged surface: 539.43  Negative charged surface: 231.333  Volume: 423.375
  Hydrophobic surface: 567.31  Hydrophilic surface: 208.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.