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CHEMBRIDGE-ZINC04428163

 MMsINC code: MMs00769462
Type: Neutral
Formula: C24H35N3O2
SMILES:   O=C(NC(C(=O)NCCN(C)C)C12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C
InChI:   InChI=1/C24H35N3O2/c1-16-4-6-20(7-5-16)22(28)26-21(23(29)25-8-9-27(2)3)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-7,17-19,21H,8-15H2,1-3H3,(H,25,29)(H,26,28)/t17-,18+,19-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.563 g/mol  logS: -5.79311  SlogP: 2.98762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933819  Sterimol/B1: 2.35514  Sterimol/B2: 3.54729  Sterimol/B3: 4.4852
  Sterimol/B4: 9.15552  Sterimol/L: 18.7411 
 
 Surface and Volume Properties
  Accessible surface: 688.003  Positive charged surface: 527.605  Negative charged surface: 160.397  Volume: 406.625
  Hydrophobic surface: 629.207  Hydrophilic surface: 58.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00769463
CHEMBRIDGE-ZINC04428163