MMsINC Database Search


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MMsINC code: MMs03409400

Type: Neutral
Formula: C₂₀H₂₄ClN₂O+

SMILES:

Clc1ccc(OCCCC[n+]2c3c([nH]c2C(C)C)cccc3)cc1

InChI:

InChI=1/C20H23ClN2O/c1-15(2)20-22-18-7-3-4-8-19(18)23(20)13-5-6-14-24-17-11-9-16(21)10-12-17/h3-4,7-12,15H,5-6,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.598 kcal/mol

Physical Properties
Molecular Weight: 343.878 g/mol	logS: -5.05258	SlogP: 5.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0767856	Sterimol/B1: 2.52611	Sterimol/B2: 3.30944	Sterimol/B3: 4.56804
Sterimol/B4: 9.3208	Sterimol/L: 18.2435

Surface and Volume Properties
Accessible surface: 633.048	Positive charged surface: 376.247	Negative charged surface: 256.802	Volume: 347.375
Hydrophobic surface: 549.507	Hydrophilic surface: 83.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.