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MDPI-ZINC04235570

 MMsINC code: MMs02184478
Type: Neutral
Formula: C29H33N2O2+
SMILES:   O(C(=O)c1ccccc1C=1c2cc(C)c(NCC)cc2CC2=CC(=[N+](C)C)C(=CC=12)
C)CC
InChI:   InChI=1/C29H32N2O2/c1-7-30-26-16-20-15-21-17-27(31(5)6)19(4)14-25(21)28(24(20)13-18(26)3)22-11-9-10-12-23(22)29(32)33-8-2/h9-14,16-17H,7-8,15H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.595 g/mol  logS: -6.6245  SlogP: 5.37818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202272  Sterimol/B1: 2.49401  Sterimol/B2: 5.84697  Sterimol/B3: 5.93549
  Sterimol/B4: 10.5039  Sterimol/L: 16.9373 
 
 Surface and Volume Properties
  Accessible surface: 757.625  Positive charged surface: 560.911  Negative charged surface: 194.774  Volume: 458.375
  Hydrophobic surface: 680.57  Hydrophilic surface: 77.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.