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CHEMBLOCK-ZINC01060819

 MMsINC code: MMs00511877
Type: Neutral
Formula: C25H23N5O
SMILES:   O=C(Nc1ccc(cc1C)C)C=1C(n2c3c(nc2NC=1C)cccc3)c1ccncc1
InChI:   InChI=1/C25H23N5O/c1-15-8-9-19(16(2)14-15)28-24(31)22-17(3)27-25-29-20-6-4-5-7-21(20)30(25)23(22)18-10-12-26-13-11-18/h4-14,23H,1-3H3,(H,27,29)(H,28,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -5.97453  SlogP: 5.07124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121005  Sterimol/B1: 2.49347  Sterimol/B2: 5.66995  Sterimol/B3: 5.84796
  Sterimol/B4: 6.1832  Sterimol/L: 18.4543 
 
 Surface and Volume Properties
  Accessible surface: 654.011  Positive charged surface: 407.961  Negative charged surface: 246.05  Volume: 398.75
  Hydrophobic surface: 559.253  Hydrophilic surface: 94.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.