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PUBCHEM-ZINC00633121

 MMsINC code: MMs02716666
Type: Neutral
Formula: C23H25N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N(Cc1ccccc1)C)N(C)C(=O)NC2=O)c1ccccc1
InChI:   InChI=1/C23H25N5O4/c1-26(13-16-9-5-3-6-10-16)22-24-20-19(21(30)25-23(31)27(20)2)28(22)14-17(29)15-32-18-11-7-4-8-12-18/h3-12,17,29H,13-15H2,1-2H3,(H,25,30,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.484 g/mol  logS: -4.73355  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100319  Sterimol/B1: 3.11962  Sterimol/B2: 4.64492  Sterimol/B3: 4.8296
  Sterimol/B4: 10.5425  Sterimol/L: 17.7332 
 
 Surface and Volume Properties
  Accessible surface: 718.325  Positive charged surface: 471.107  Negative charged surface: 247.218  Volume: 411.25
  Hydrophobic surface: 556.1  Hydrophilic surface: 162.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.