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IBS-ZINC02338315

 MMsINC code: MMs01836525
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CC)c1cc2c3ncnc(N4CC(N(CC4)c4ccc(OC)cc4)C)c3[nH]c2cc1
InChI:   InChI=1/C24H27N5O2/c1-4-31-19-9-10-21-20(13-19)22-23(27-21)24(26-15-25-22)28-11-12-29(16(2)14-28)17-5-7-18(30-3)8-6-17/h5-10,13,15-16,27H,4,11-12,14H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.25756  SlogP: 4.2335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247019  Sterimol/B1: 3.22134  Sterimol/B2: 3.76676  Sterimol/B3: 3.77919
  Sterimol/B4: 7.63619  Sterimol/L: 22.6666 
 
 Surface and Volume Properties
  Accessible surface: 714.405  Positive charged surface: 521.005  Negative charged surface: 187.436  Volume: 406
  Hydrophobic surface: 564.899  Hydrophilic surface: 149.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.