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CHEMDIV-ZINC04570934

MMsINC code: MMs00938033

Type: Neutral
Formula: C27H36N2O2
SMILES:   O(C)c1ccc(cc1)C(N1CCC(CC1)Cc1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C27H36N2O2/c1-31-25-14-12-23(13-15-25)26(27(30)28-24-10-6-3-7-11-24)29-18-16-22(17-19-29)20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,22,24,26H,3,6-7,10-11,16-20H2,1H3,(H,28,30)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.597 g/mol  logS: -5.72195  SlogP: 5.23537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580328  Sterimol/B1: 2.5631  Sterimol/B2: 2.76672  Sterimol/B3: 4.91714
  Sterimol/B4: 11.7627  Sterimol/L: 19.5986 
 
 Surface and Volume Properties
  Accessible surface: 751.683  Positive charged surface: 555.444  Negative charged surface: 196.239  Volume: 441.375
  Hydrophobic surface: 721.963  Hydrophilic surface: 29.72
 
 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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs00938034
CHEMDIV-ZINC04570934