MMsINC Database Search


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MMsINC code: MMs01005174

Type: Ionized
Formula: C₂₀H₂₁ClN₃O+

SMILES:

Clc1cc(N2CC[NH+](CC2)CC(=O)c2cc3[nH]ccc3cc2)ccc1

InChI:

InChI=1/C20H20ClN3O/c21-17-2-1-3-18(13-17)24-10-8-23(9-11-24)14-20(25)16-5-4-15-6-7-22-19(15)12-16/h1-7,12-13,22H,8-11,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.781 kcal/mol

Physical Properties
Molecular Weight: 354.861 g/mol	logS: -4.45807	SlogP: 2.4091	Reactive groups: 0

Topological Properties
Globularity: 0.0533812	Sterimol/B1: 2.31293	Sterimol/B2: 2.73638	Sterimol/B3: 4.73197
Sterimol/B4: 5.7197	Sterimol/L: 20.6295

Surface and Volume Properties
Accessible surface: 623.794	Positive charged surface: 363.123	Negative charged surface: 255.28	Volume: 346.25
Hydrophobic surface: 513.091	Hydrophilic surface: 110.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01005173
CHEMDIV-ZINC06737070