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CHEMDIV-ZINC05143194

 MMsINC code: MMs00991691
Type: Neutral
Formula: C24H33N3O2
SMILES:   O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C24H33N3O2/c1-18-14-19(2)16-26(15-18)12-7-11-25-23(28)17-27-13-6-10-22(27)24(29)21-9-5-4-8-20(21)3/h4-6,8-10,13,18-19H,7,11-12,14-17H2,1-3H3,(H,25,28)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -3.85168  SlogP: 3.77812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663625  Sterimol/B1: 2.26855  Sterimol/B2: 3.75792  Sterimol/B3: 5.9238
  Sterimol/B4: 7.22057  Sterimol/L: 20.2444 
 
 Surface and Volume Properties
  Accessible surface: 728.034  Positive charged surface: 510.552  Negative charged surface: 217.482  Volume: 418.75
  Hydrophobic surface: 615.718  Hydrophilic surface: 112.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00991692
CHEMDIV-ZINC05143194