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IBS-ZINC02231832

 MMsINC code: MMs01810605
Type: Neutral
Formula: C23H25N5O
SMILES:   O(C)c1c2c3ncnc(N4CC(N(CC4)c4cc(ccc4)C)C)c3[nH]c2ccc1
InChI:   InChI=1/C23H25N5O/c1-15-6-4-7-17(12-15)28-11-10-27(13-16(28)2)23-22-21(24-14-25-23)20-18(26-22)8-5-9-19(20)29-3/h4-9,12,14,16,26H,10-11,13H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -5.35389  SlogP: 4.14322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399493  Sterimol/B1: 2.33926  Sterimol/B2: 2.89495  Sterimol/B3: 5.30464
  Sterimol/B4: 7.86157  Sterimol/L: 19.2388 
 
 Surface and Volume Properties
  Accessible surface: 663.649  Positive charged surface: 480.932  Negative charged surface: 176.966  Volume: 380
  Hydrophobic surface: 550.206  Hydrophilic surface: 113.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.