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IBS-ZINC04039293

 MMsINC code: MMs01876561
Type: Neutral
Formula: C23H25N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)N1CCCCCC1)C
InChI:   InChI=1/C23H25N5O2/c1-26-20-19(21(29)25-23(26)30)28(22(24-20)27-13-6-2-3-7-14-27)15-17-11-8-10-16-9-4-5-12-18(16)17/h4-5,8-12H,2-3,6-7,13-15H2,1H3,(H,25,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.92517  SlogP: 4.031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174296  Sterimol/B1: 2.28359  Sterimol/B2: 3.00008  Sterimol/B3: 5.18693
  Sterimol/B4: 10.2048  Sterimol/L: 14.7973 
 
 Surface and Volume Properties
  Accessible surface: 614.976  Positive charged surface: 424.072  Negative charged surface: 182.769  Volume: 383.125
  Hydrophobic surface: 482.854  Hydrophilic surface: 132.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.