MMsINC Database Search


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MMsINC code: MMs00343378

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)NCCNCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18ClN3O/c19-15-7-5-13(6-8-15)18(23)21-10-9-20-11-14-12-22-17-4-2-1-3-16(14)17/h1-8,12,20,22H,9-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6521 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -4.09004	SlogP: 3.6073	Reactive groups: 0

Topological Properties
Globularity: 0.0426319	Sterimol/B1: 2.43537	Sterimol/B2: 2.67881	Sterimol/B3: 4.55434
Sterimol/B4: 6.64734	Sterimol/L: 20.239

Surface and Volume Properties
Accessible surface: 607.719	Positive charged surface: 327.395	Negative charged surface: 275.329	Volume: 315.375
Hydrophobic surface: 495.785	Hydrophilic surface: 111.934

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00343379
ASINEX-ZINC04498149