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IFLAB-ZINC04279371

 MMsINC code: MMs02035486
Type: Neutral
Formula: C23H29N2+
SMILES:   [NH+]1(CCC(CC1)C)C(c1c2c([nH]c1C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H28N2/c1-16-8-10-19(11-9-16)23(25-14-12-17(2)13-15-25)22-18(3)24-21-7-5-4-6-20(21)22/h4-11,17,23-24H,12-15H2,1-3H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.499 g/mol  logS: -5.34642  SlogP: 4.28444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338508  Sterimol/B1: 2.5126  Sterimol/B2: 4.00578  Sterimol/B3: 6.34631
  Sterimol/B4: 10.4518  Sterimol/L: 14.4769 
 
 Surface and Volume Properties
  Accessible surface: 614.776  Positive charged surface: 420.238  Negative charged surface: 192.939  Volume: 366.375
  Hydrophobic surface: 561.618  Hydrophilic surface: 53.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02035487
IFLAB-ZINC04279371