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NCID-ZINC01706366

 MMsINC code: MMs02334794
Type: Ionized
Formula: C20H22NO+
SMILES:   OC(C1[NH2+]CCCC1)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C20H21NO/c22-20(19-11-5-6-12-21-19)18-13-14-7-1-2-8-15(14)16-9-3-4-10-17(16)18/h1-4,7-10,13,19-22H,5-6,11-12H2/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.402 g/mol  logS: -5.40836  SlogP: 3.2378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145895  Sterimol/B1: 2.45955  Sterimol/B2: 3.71418  Sterimol/B3: 4.91078
  Sterimol/B4: 8.75903  Sterimol/L: 14.4642 
 
 Surface and Volume Properties
  Accessible surface: 538.867  Positive charged surface: 344.485  Negative charged surface: 175.05  Volume: 304.75
  Hydrophobic surface: 479.733  Hydrophilic surface: 59.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02334793
NCID-ZINC01706366