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IBS-ZINC02275172

 MMsINC code: MMs01821568
Type: Neutral
Formula: C23H25N5O4
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2nc(n(c12)Cc1ccccc1)NCC(O)CO)C
InChI:   InChI=1/C23H25N5O4/c1-26-20-19(21(31)28(23(26)32)14-17-10-6-3-7-11-17)27(13-16-8-4-2-5-9-16)22(25-20)24-12-18(30)15-29/h2-11,18,29-30H,12-15H2,1H3,(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.484 g/mol  logS: -4.21725  SlogP: 2.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113548  Sterimol/B1: 2.07128  Sterimol/B2: 2.49345  Sterimol/B3: 6.92457
  Sterimol/B4: 10.1581  Sterimol/L: 17.8702 
 
 Surface and Volume Properties
  Accessible surface: 710.417  Positive charged surface: 488.406  Negative charged surface: 222.011  Volume: 410.375
  Hydrophobic surface: 536.785  Hydrophilic surface: 173.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.