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ASINEX-ZINC04968578

MMsINC code: MMs00417573

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)C[NH+]1CCCCC1C

InChI:

InChI=1/C21H26N2O/c1-17-10-8-9-15-23(17)16-20(24)22-21(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-7,11-14,17,21H,8-10,15-16H2,1H3,(H,22,24)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3408 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.25377	SlogP: 2.445	Reactive groups: 0

Topological Properties
Globularity: 0.0870701	Sterimol/B1: 2.5499	Sterimol/B2: 3.3713	Sterimol/B3: 4.23382
Sterimol/B4: 9.27548	Sterimol/L: 15.4148

Surface and Volume Properties
Accessible surface: 620.963	Positive charged surface: 412.73	Negative charged surface: 208.233	Volume: 350.375
Hydrophobic surface: 556.876	Hydrophilic surface: 64.087

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:

MMs00417572
ASINEX-ZINC04968578