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ENAMINE-ZINC01799161

 MMsINC code: MMs01244536
Type: Neutral
Formula: C29H31N2O3+
SMILES:   O1c2c(C=C(c3nc4c(cc3)cccc4)C1=O)ccc(O)c2C[NH+]1CC2(CC(CC1C2)
(C)C)C
InChI:   InChI=1/C29H30N2O3/c1-28(2)13-20-14-29(3,16-28)17-31(20)15-22-25(32)11-9-19-12-21(27(33)34-26(19)22)24-10-8-18-6-4-5-7-23(18)30-24/h4-12,20,32H,13-17H2,1-3H3/p+1/t20-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.578 g/mol  logS: -7.18836  SlogP: 4.6499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700978  Sterimol/B1: 2.65712  Sterimol/B2: 4.01289  Sterimol/B3: 4.77274
  Sterimol/B4: 8.98299  Sterimol/L: 19.7891 
 
 Surface and Volume Properties
  Accessible surface: 733.039  Positive charged surface: 478.737  Negative charged surface: 249.407  Volume: 452
  Hydrophobic surface: 593.849  Hydrophilic surface: 139.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01244537
ENAMINE-ZINC01799161