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IBS-ZINC05255069

 MMsINC code: MMs01935372
Type: Neutral
Formula: C25H23N3O3
SMILES:   O1C=2N=CN(CCCO)C(=N)C=2C(c2c3c(ccc12)cccc3)c1ccc(OC)cc1
InChI:   InChI=1/C25H23N3O3/c1-30-18-10-7-17(8-11-18)21-22-19-6-3-2-5-16(19)9-12-20(22)31-25-23(21)24(26)28(15-27-25)13-4-14-29/h2-3,5-12,15,21,26,29H,4,13-14H2,1H3/b26-24+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.94075  SlogP: 4.28787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193761  Sterimol/B1: 2.48837  Sterimol/B2: 4.13343  Sterimol/B3: 5.60283
  Sterimol/B4: 10.6159  Sterimol/L: 16.4632 
 
 Surface and Volume Properties
  Accessible surface: 662.417  Positive charged surface: 444.887  Negative charged surface: 209.694  Volume: 394.375
  Hydrophobic surface: 521.497  Hydrophilic surface: 140.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.