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PUBCHEM-ZINC03233840

 MMsINC code: MMs03008947
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C(=O)C1CCCN(C1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)CC
InChI:   InChI=1/C24H29N3O3/c1-3-27-21-10-6-5-9-19(21)20-14-18(11-12-22(20)27)25-23(28)16-26-13-7-8-17(15-26)24(29)30-4-2/h5-6,9-12,14,17H,3-4,7-8,13,15-16H2,1-2H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.8869  SlogP: 4.2944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315565  Sterimol/B1: 2.73823  Sterimol/B2: 4.01967  Sterimol/B3: 5.21922
  Sterimol/B4: 7.38683  Sterimol/L: 22.4034 
 
 Surface and Volume Properties
  Accessible surface: 723.176  Positive charged surface: 499.737  Negative charged surface: 212.504  Volume: 406.5
  Hydrophobic surface: 609.115  Hydrophilic surface: 114.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03008948
PUBCHEM-ZINC03233840