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NCID-ZINC05065133

 MMsINC code: MMs02436580
Type: Neutral
Formula: C24H39N3O3
SMILES:   O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CCC(NC1CN(C)C)CN(C)C
InChI:   InChI=1/C24H39N3O3/c1-26(2)16-20-14-15-22(21(25-20)17-27(3)4)30-23(28)24(29,19-12-8-9-13-19)18-10-6-5-7-11-18/h5-7,10-11,19-22,25,29H,8-9,12-17H2,1-4H3/t20-,21-,22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.594 g/mol  logS: -3.33832  SlogP: 2.5315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139802  Sterimol/B1: 3.90825  Sterimol/B2: 4.19829  Sterimol/B3: 4.6241
  Sterimol/B4: 7.25021  Sterimol/L: 16.7624 
 
 Surface and Volume Properties
  Accessible surface: 691.027  Positive charged surface: 557.448  Negative charged surface: 133.579  Volume: 436
  Hydrophobic surface: 652.408  Hydrophilic surface: 38.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02436581
NCID-ZINC05065133