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IBS-ZINC06662461

 MMsINC code: MMs01962822
Type: Neutral
Formula: C24H33N5O2
SMILES:   O=C(NCCC(=O)N1CCC2(NCCc3[nH]cnc23)CC1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H33N5O2/c1-23(2,3)18-6-4-17(5-7-18)22(31)25-12-9-20(30)29-14-10-24(11-15-29)21-19(8-13-28-24)26-16-27-21/h4-7,16,28H,8-15H2,1-3H3,(H,25,31)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -4.68024  SlogP: 2.80217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398243  Sterimol/B1: 3.23445  Sterimol/B2: 4.10457  Sterimol/B3: 5.45511
  Sterimol/B4: 6.21484  Sterimol/L: 21.3959 
 
 Surface and Volume Properties
  Accessible surface: 731.48  Positive charged surface: 545.357  Negative charged surface: 186.123  Volume: 422.125
  Hydrophobic surface: 552.341  Hydrophilic surface: 179.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01962823
IBS-ZINC06662461