MMsINC Database Search


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MMsINC code: MMs02651220

Type: Ionized
Formula: C₂₀H₂₆ClN₂+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H25ClN2/c1-16(2)18-9-7-17(8-10-18)15-22-11-13-23(14-12-22)20-6-4-3-5-19(20)21/h3-10,16H,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.164 kcal/mol

Physical Properties
Molecular Weight: 329.895 g/mol	logS: -5.34118	SlogP: 3.6349	Reactive groups: 0

Topological Properties
Globularity: 0.066676	Sterimol/B1: 3.77047	Sterimol/B2: 3.85946	Sterimol/B3: 3.88917
Sterimol/B4: 4.79781	Sterimol/L: 18.8664

Surface and Volume Properties
Accessible surface: 607.816	Positive charged surface: 410.794	Negative charged surface: 197.022	Volume: 348.25
Hydrophobic surface: 542.412	Hydrophilic surface: 65.404

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02651219
PUBCHEM-ZINC00293995