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IFLAB-ZINC04251469

 MMsINC code: MMs02031404
Type: Neutral
Formula: C24H31N5O2
SMILES:   O=C1N(CC(C)=C)C(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)CCCC)C)C
InChI:   InChI=1/C24H31N5O2/c1-6-7-8-18-9-11-19(12-10-18)27-14-17(4)15-28-20-21(25-23(27)28)26(5)24(31)29(22(20)30)13-16(2)3/h9-12,17H,2,6-8,13-15H2,1,3-5H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -6.12648  SlogP: 4.86797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370194  Sterimol/B1: 2.21284  Sterimol/B2: 3.73957  Sterimol/B3: 4.35352
  Sterimol/B4: 8.99444  Sterimol/L: 20.2442 
 
 Surface and Volume Properties
  Accessible surface: 734.32  Positive charged surface: 524.287  Negative charged surface: 210.033  Volume: 422.125
  Hydrophobic surface: 572.677  Hydrophilic surface: 161.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.