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NCID-ZINC05202568

 MMsINC code: MMs02448114
Type: Neutral
Formula: C25H36N2O2
SMILES:   O(CC)C(=O)NCC(C(CC)C)(CCN1CCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H36N2O2/c1-4-20(3)25(19-26-24(28)29-5-2,15-18-27-16-8-9-17-27)23-14-10-12-21-11-6-7-13-22(21)23/h6-7,10-14,20H,4-5,8-9,15-19H2,1-3H3,(H,26,28)/t20-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.575 g/mol  logS: -6.14842  SlogP: 5.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173778  Sterimol/B1: 2.32117  Sterimol/B2: 4.48399  Sterimol/B3: 5.19505
  Sterimol/B4: 11.3959  Sterimol/L: 17.885 
 
 Surface and Volume Properties
  Accessible surface: 691.715  Positive charged surface: 487.408  Negative charged surface: 201.399  Volume: 417.25
  Hydrophobic surface: 589.744  Hydrophilic surface: 101.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02448115
NCID-ZINC05202568