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IBS-ZINC04834303

 MMsINC code: MMs01899606
Type: Neutral
Formula: C23H29N5O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1ccncc1)CN(CCCC)CCCC
InChI:   InChI=1/C23H29N5O2/c1-3-5-15-27(16-6-4-2)17-28-20-10-8-7-9-19(20)21(23(28)30)25-26-22(29)18-11-13-24-14-12-18/h7-14H,3-6,15-17H2,1-2H3,(H,26,29)/b25-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -4.51554  SlogP: 3.422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102185  Sterimol/B1: 1.969  Sterimol/B2: 4.56795  Sterimol/B3: 4.90666
  Sterimol/B4: 10.4805  Sterimol/L: 18.6433 
 
 Surface and Volume Properties
  Accessible surface: 734.044  Positive charged surface: 497.204  Negative charged surface: 236.84  Volume: 412.375
  Hydrophobic surface: 561.74  Hydrophilic surface: 172.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.