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IFLAB-ZINC02974635

 MMsINC code: MMs02004281
Type: Neutral
Formula: C23H29N2O3+
SMILES:   O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1ccccc1C)CCCCC2
InChI:   InChI=1/C23H29N2O3/c1-17-9-6-7-10-19(17)24-16-23(26,25-14-8-4-5-11-22(24)25)18-12-13-20(27-2)21(15-18)28-3/h6-7,9-10,12-13,15,26H,4-5,8,11,14,16H2,1-3H3/q+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -4.11283  SlogP: 4.10112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248658  Sterimol/B1: 2.93529  Sterimol/B2: 3.79801  Sterimol/B3: 6.52051
  Sterimol/B4: 7.06563  Sterimol/L: 15.2696 
 
 Surface and Volume Properties
  Accessible surface: 637.341  Positive charged surface: 472.35  Negative charged surface: 164.991  Volume: 381.875
  Hydrophobic surface: 579.142  Hydrophilic surface: 58.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules: no related molecules available.