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NIH-ZINC04092305

 MMsINC code: MMs02530639
Type: Neutral
Formula: C25H25N3O4
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccncc1)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C25H25N3O4/c1-17(29)19-6-4-9-21(16-19)28(25(31)22-10-5-15-32-22)23(18-11-13-26-14-12-18)24(30)27-20-7-2-3-8-20/h4-6,9-16,20,23H,2-3,7-8H2,1H3,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.492 g/mol  logS: -4.95097  SlogP: 4.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241294  Sterimol/B1: 2.66597  Sterimol/B2: 4.42211  Sterimol/B3: 7.83698
  Sterimol/B4: 7.94331  Sterimol/L: 15.4506 
 
 Surface and Volume Properties
  Accessible surface: 667.688  Positive charged surface: 434.577  Negative charged surface: 233.111  Volume: 412.375
  Hydrophobic surface: 566.984  Hydrophilic surface: 100.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.