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IBS-ZINC02378006

 MMsINC code: MMs01847598
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NC1CCCCC1)C
InChI:   InChI=1/C24H27N5O2/c1-27-21-20(22(30)28(2)24(27)31)29(23(26-21)25-18-12-4-3-5-13-18)15-17-11-8-10-16-9-6-7-14-19(16)17/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -6.20345  SlogP: 4.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136131  Sterimol/B1: 3.09741  Sterimol/B2: 4.06516  Sterimol/B3: 4.97538
  Sterimol/B4: 10.2  Sterimol/L: 15.785 
 
 Surface and Volume Properties
  Accessible surface: 688.889  Positive charged surface: 493.265  Negative charged surface: 186.04  Volume: 405.375
  Hydrophobic surface: 602.458  Hydrophilic surface: 86.431
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.