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CHEMDIV-ZINC06737905

 MMsINC code: MMs01006174
Type: Neutral
Formula: C24H27N3O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC(C)C)cc2N1CC(CCC1)C
InChI:   InChI=1/C24H27N3O2/c1-14(2)12-25-18-11-19(27-10-6-7-15(3)13-27)22-21-20(18)23(28)16-8-4-5-9-17(16)24(21)29-26-22/h4-5,8-9,11,14-15,25H,6-7,10,12-13H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=184.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -6.11094  SlogP: 5.3434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848987  Sterimol/B1: 2.39813  Sterimol/B2: 4.05455  Sterimol/B3: 6.09017
  Sterimol/B4: 9.3533  Sterimol/L: 16.7206 
 
 Surface and Volume Properties
  Accessible surface: 664.396  Positive charged surface: 450.279  Negative charged surface: 209.108  Volume: 385.375
  Hydrophobic surface: 528.767  Hydrophilic surface: 135.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.