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IFLAB-ZINC05144522

 MMsINC code: MMs02070841
Type: Neutral
Formula: C24H33N5O2
SMILES:   O=C1N(CC(C)C)C(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)CCCC)C)C
InChI:   InChI=1/C24H33N5O2/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/h9-12,16-17H,6-8,13-15H2,1-5H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -6.34405  SlogP: 4.94787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323379  Sterimol/B1: 2.19443  Sterimol/B2: 3.17769  Sterimol/B3: 4.65755
  Sterimol/B4: 9.43197  Sterimol/L: 20.9426 
 
 Surface and Volume Properties
  Accessible surface: 738.71  Positive charged surface: 541.001  Negative charged surface: 197.708  Volume: 427.5
  Hydrophobic surface: 580.748  Hydrophilic surface: 157.962
 
 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.