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CHEMDIV-ZINC05067718

 MMsINC code: MMs00986675
Type: Neutral
Formula: C24H35N3O3
SMILES:   O(CCCC(=O)NCCCN1CC(CC(C1)C)C)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C24H35N3O3/c1-18-14-19(2)17-27(16-18)12-7-11-25-23(28)10-6-13-30-22-15-24(29)26(3)21-9-5-4-8-20(21)22/h4-5,8-9,15,18-19H,6-7,10-14,16-17H2,1-3H3,(H,25,28)/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.562 g/mol  logS: -3.70922  SlogP: 3.2849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141552  Sterimol/B1: 2.2751  Sterimol/B2: 2.46003  Sterimol/B3: 4.59248
  Sterimol/B4: 7.7998  Sterimol/L: 24.3067 
 
 Surface and Volume Properties
  Accessible surface: 780.091  Positive charged surface: 589.769  Negative charged surface: 190.322  Volume: 425.375
  Hydrophobic surface: 644.055  Hydrophilic surface: 136.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00986676
CHEMDIV-ZINC05067718