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MMsINC code: MMs03239407

Type: Ionized
Formula: C₂₀H₂₆ClN₂+

SMILES:

Clc1cc2N(c3c(CCc2cc1)cccc3)CC(C[NH+](C)C)C

InChI:

InChI=1/C20H25ClN2/c1-15(13-22(2)3)14-23-19-7-5-4-6-16(19)8-9-17-10-11-18(21)12-20(17)23/h4-7,10-12,15H,8-9,13-14H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8423 kcal/mol

Physical Properties
Molecular Weight: 329.895 g/mol	logS: -4.36638	SlogP: 3.35724	Reactive groups: 0

Topological Properties
Globularity: 0.215169	Sterimol/B1: 2.82067	Sterimol/B2: 4.72753	Sterimol/B3: 5.4569
Sterimol/B4: 8.3349	Sterimol/L: 14.0915

Surface and Volume Properties
Accessible surface: 591.199	Positive charged surface: 393.915	Negative charged surface: 197.285	Volume: 346.125
Hydrophobic surface: 524.354	Hydrophilic surface: 66.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03239406
PUBCHEM-ZINC05319788