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PUBCHEM-ZINC04239048

 MMsINC code: MMs03106593
Type: Neutral
Formula: C25H25N5O4
SMILES:   O1CCCC1CN1c2nc(ncc2N=C(c2ccc(OC)cc2)C1=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C25H25N5O4/c1-32-18-10-8-16(9-11-18)22-24(31)30(15-20-7-4-12-34-20)23-21(28-22)14-26-25(29-23)27-17-5-3-6-19(13-17)33-2/h3,5-6,8-11,13-14,20H,4,7,12,15H2,1-2H3,(H,26,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.506 g/mol  logS: -6.08532  SlogP: 3.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523679  Sterimol/B1: 2.71147  Sterimol/B2: 3.38995  Sterimol/B3: 4.55591
  Sterimol/B4: 10.9336  Sterimol/L: 20.2824 
 
 Surface and Volume Properties
  Accessible surface: 762.754  Positive charged surface: 583.314  Negative charged surface: 179.44  Volume: 428.5
  Hydrophobic surface: 666.735  Hydrophilic surface: 96.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.