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PUBCHEM-ZINC05119996

 MMsINC code: MMs03205402
Type: Ionized
Formula: C26H33N2O3+
SMILES:   O(CC(O)C[NH+]1CCC(CC1)C)c1cc2c(n(c(C)c2C(=O)C)-c2ccccc2)cc1
InChI:   InChI=1/C26H32N2O3/c1-18-11-13-27(14-12-18)16-22(30)17-31-23-9-10-25-24(15-23)26(20(3)29)19(2)28(25)21-7-5-4-6-8-21/h4-10,15,18,22,30H,11-14,16-17H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -5.00902  SlogP: 3.19602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225098  Sterimol/B1: 2.71699  Sterimol/B2: 4.19277  Sterimol/B3: 5.09481
  Sterimol/B4: 7.50975  Sterimol/L: 21.7591 
 
 Surface and Volume Properties
  Accessible surface: 750.681  Positive charged surface: 510.21  Negative charged surface: 235.202  Volume: 434.875
  Hydrophobic surface: 639.045  Hydrophilic surface: 111.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs03205401
PUBCHEM-ZINC05119996