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IBS-ZINC02434567

 MMsINC code: MMs01863059
Type: Neutral
Formula: C23H25N5
SMILES:   [nH]1c2c(ncnc2N2CC(N(CC2)c2cc(ccc2)C)C)c2c1cccc2C
InChI:   InChI=1/C23H25N5/c1-15-6-4-8-18(12-15)28-11-10-27(13-17(28)3)23-22-21(24-14-25-23)20-16(2)7-5-9-19(20)26-22/h4-9,12,14,17,26H,10-11,13H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.488 g/mol  logS: -5.77743  SlogP: 4.44304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449487  Sterimol/B1: 2.33883  Sterimol/B2: 2.99551  Sterimol/B3: 5.31566
  Sterimol/B4: 7.78437  Sterimol/L: 18.3811 
 
 Surface and Volume Properties
  Accessible surface: 643.922  Positive charged surface: 443.048  Negative charged surface: 195.122  Volume: 375.125
  Hydrophobic surface: 542  Hydrophilic surface: 101.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.