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IBS-ZINC02106385

 MMsINC code: MMs01786418
Type: Neutral
Formula: C27H28NO4+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)c1c3c4c(CCc4ccc3)cc1)c2
OC
InChI:   InChI=1/C27H28NO4/c1-28(2)12-11-18-13-23-26(32-15-31-23)27(30-3)25(18)21(28)14-22(29)19-10-9-17-8-7-16-5-4-6-20(19)24(16)17/h4-6,9-10,13,21H,7-8,11-12,14-15H2,1-3H3/q+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.524 g/mol  logS: -6.02015  SlogP: 4.71771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104995  Sterimol/B1: 2.58824  Sterimol/B2: 3.80278  Sterimol/B3: 4.38436
  Sterimol/B4: 8.40067  Sterimol/L: 17.0967 
 
 Surface and Volume Properties
  Accessible surface: 670.363  Positive charged surface: 489.873  Negative charged surface: 168.011  Volume: 412.125
  Hydrophobic surface: 577.251  Hydrophilic surface: 93.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.