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ENAMINE-ZINC01802394

 MMsINC code: MMs01244655
Type: Ionized
Formula: C29H45N2O+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C([NH+]1CCC(CC1)C)c1ccc(N(C)C)cc1)C(C)(C
)C
InChI:   InChI=1/C29H44N2O/c1-20-14-16-31(17-15-20)26(21-10-12-23(13-11-21)30(8)9)22-18-24(28(2,3)4)27(32)25(19-22)29(5,6)7/h10-13,18-20,26,32H,14-17H2,1-9H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.692 g/mol  logS: -7.24693  SlogP: 5.5529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.391788  Sterimol/B1: 2.24648  Sterimol/B2: 5.17231  Sterimol/B3: 6.6487
  Sterimol/B4: 12.8783  Sterimol/L: 14.5898 
 
 Surface and Volume Properties
  Accessible surface: 782.172  Positive charged surface: 619.3  Negative charged surface: 162.872  Volume: 496
  Hydrophobic surface: 651.548  Hydrophilic surface: 130.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs01244654
ENAMINE-ZINC01802394