MMsINC Database Search


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MMsINC code: MMs00080879

Type: Ionized
Formula: C₁₉H₁₈ClN₂O+

SMILES:

Clc1cc(C[NH+]2CCc3c(C2)cccc3)c(O)c2ncccc12

InChI:

InChI=1/C19H17ClN2O/c20-17-10-15(19(23)18-16(17)6-3-8-21-18)12-22-9-7-13-4-1-2-5-14(13)11-22/h1-6,8,10,23H,7,9,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4873 kcal/mol

Physical Properties
Molecular Weight: 325.819 g/mol	logS: -4.14459	SlogP: 3.26777	Reactive groups: 0

Topological Properties
Globularity: 0.133133	Sterimol/B1: 2.73888	Sterimol/B2: 3.73776	Sterimol/B3: 4.1587
Sterimol/B4: 6.24093	Sterimol/L: 14.9585

Surface and Volume Properties
Accessible surface: 556.006	Positive charged surface: 341.674	Negative charged surface: 209.458	Volume: 310.25
Hydrophobic surface: 503.129	Hydrophilic surface: 52.877

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00080878
ASINEX-ZINC00134616