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CHEMDIV-ZINC06737087

MMsINC code: MMs01005202

Type: Ionized
Formula: C₂₆H₂₉N₂O₂+

SMILES:

OC(C[NH+](Cc1ccccc1)Cc1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C26H28N2O2/c1-20(29)28-15-14-23-16-24(12-13-25(23)28)26(30)19-27(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22/h2-13,16,26,30H,14-15,17-19H2,1H3/p+1/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8512 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.53 g/mol	logS: -4.85253	SlogP: 3.54257	Reactive groups: 0

Topological Properties
Globularity: 0.0531906	Sterimol/B1: 2.16377	Sterimol/B2: 4.81447	Sterimol/B3: 4.97468
Sterimol/B4: 7.35361	Sterimol/L: 18.5312

Surface and Volume Properties
Accessible surface: 701.731	Positive charged surface: 451.308	Negative charged surface: 250.423	Volume: 420.875
Hydrophobic surface: 621.67	Hydrophilic surface: 80.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01005201
CHEMDIV-ZINC06737087