MMsINC Database Search


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MMsINC code: MMs03212909

Type: Ionized
Formula: C₂₀H₂₆ClN₂O₂+

SMILES:

Clc1ccc(N2CC[NH+](CC2)CCc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C20H25ClN2O2/c1-24-19-8-3-16(15-20(19)25-2)9-10-22-11-13-23(14-12-22)18-6-4-17(21)5-7-18/h3-8,15H,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.831 kcal/mol

Physical Properties
Molecular Weight: 361.893 g/mol	logS: -3.99905	SlogP: 2.30477	Reactive groups: 0

Topological Properties
Globularity: 0.0376696	Sterimol/B1: 2.13315	Sterimol/B2: 2.26859	Sterimol/B3: 4.588
Sterimol/B4: 7.19627	Sterimol/L: 21.2004

Surface and Volume Properties
Accessible surface: 660.21	Positive charged surface: 477.49	Negative charged surface: 182.72	Volume: 362.75
Hydrophobic surface: 613.003	Hydrophilic surface: 47.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03212908
PUBCHEM-ZINC05141268