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ANALYTICONDISCOVERY-ZINC04277695

 MMsINC code: MMs00035240
Type: Neutral
Formula: C25H24N4O4
SMILES:   O(CC(=O)NC1=CC=C2N(CC3CC2CN(C3)C(=O)c2cccnc2)C1=O)c1ccccc1
InChI:   InChI=1/C25H24N4O4/c30-23(16-33-20-6-2-1-3-7-20)27-21-8-9-22-19-11-17(14-29(22)25(21)32)13-28(15-19)24(31)18-5-4-10-26-12-18/h1-10,12,17,19H,11,13-16H2,(H,27,30)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.491 g/mol  logS: -3.87459  SlogP: 1.9787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920808  Sterimol/B1: 4.00889  Sterimol/B2: 4.55761  Sterimol/B3: 5.85673
  Sterimol/B4: 6.40872  Sterimol/L: 18.2365 
 
 Surface and Volume Properties
  Accessible surface: 699.897  Positive charged surface: 467.719  Negative charged surface: 232.177  Volume: 410.875
  Hydrophobic surface: 585.183  Hydrophilic surface: 114.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.