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IFLAB-ZINC05256229

 MMsINC code: MMs02085908
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)NCCc1ccccc1
InChI:   InChI=1/C24H27N3O2/c1-2-29-21-12-10-20(11-13-21)23-22-9-6-16-26(22)17-18-27(23)24(28)25-15-14-19-7-4-3-5-8-19/h3-13,16,23H,2,14-15,17-18H2,1H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -3.88009  SlogP: 4.60597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114087  Sterimol/B1: 1.969  Sterimol/B2: 3.28499  Sterimol/B3: 5.11666
  Sterimol/B4: 12.5033  Sterimol/L: 16.9485 
 
 Surface and Volume Properties
  Accessible surface: 703.133  Positive charged surface: 481.845  Negative charged surface: 221.288  Volume: 394.625
  Hydrophobic surface: 630.072  Hydrophilic surface: 73.061
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.