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ASINEX-ZINC02299868

 MMsINC code: MMs00268236
Type: Ionized
Formula: C26H30N3O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+]1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C26H29N3O/c1-20-10-12-21(13-11-20)28-16-14-27(15-17-28)18-22(30)19-29-25-8-4-2-6-23(25)24-7-3-5-9-26(24)29/h2-13,22,30H,14-19H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.546 g/mol  logS: -5.43094  SlogP: 3.13532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064828  Sterimol/B1: 3.40858  Sterimol/B2: 4.62477  Sterimol/B3: 5.41071
  Sterimol/B4: 6.47994  Sterimol/L: 19.9211 
 
 Surface and Volume Properties
  Accessible surface: 718.931  Positive charged surface: 468.303  Negative charged surface: 238.925  Volume: 419.875
  Hydrophobic surface: 672.268  Hydrophilic surface: 46.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00268235
ASINEX-ZINC02299868