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PUBCHEM-ZINC02484505

 MMsINC code: MMs02889179
Type: Neutral
Formula: C24H25N5O3
SMILES:   O=C1N2C(=NC=3N(CCCO)C(=N)C(=CC1=3)C(=O)NC(C)c1ccccc1)C(=CC=C
2)C
InChI:   InChI=1/C24H25N5O3/c1-15-8-6-11-29-21(15)27-22-19(24(29)32)14-18(20(25)28(22)12-7-13-30)23(31)26-16(2)17-9-4-3-5-10-17/h3-6,8-11,14,16,25,30H,7,12-13H2,1-2H3,(H,26,31)/b25-20-/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=79.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.496 g/mol  logS: -5.06764  SlogP: 2.48687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447726  Sterimol/B1: 3.30183  Sterimol/B2: 4.21108  Sterimol/B3: 6.07454
  Sterimol/B4: 6.89745  Sterimol/L: 18.6996 
 
 Surface and Volume Properties
  Accessible surface: 699.512  Positive charged surface: 431.602  Negative charged surface: 267.91  Volume: 410
  Hydrophobic surface: 511.676  Hydrophilic surface: 187.836
 
 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.