MMsINC Database Search


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MMsINC code: MMs02146432

Type: Neutral
Formula: C₁₆H₁₈ClN₃O

SMILES:

Clc1cc2nccc(N3CCN(CC3)C(=O)CC)c2cc1

InChI:

InChI=1/C16H18ClN3O/c1-2-16(21)20-9-7-19(8-10-20)15-5-6-18-14-11-12(17)3-4-13(14)15/h3-6,11H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.355 kcal/mol

Physical Properties
Molecular Weight: 303.793 g/mol	logS: -3.05967	SlogP: 2.9468	Reactive groups: 0

Topological Properties
Globularity: 0.079157	Sterimol/B1: 3.02196	Sterimol/B2: 4.33885	Sterimol/B3: 4.65394
Sterimol/B4: 5.2244	Sterimol/L: 16.8913

Surface and Volume Properties
Accessible surface: 531.826	Positive charged surface: 344.345	Negative charged surface: 183.878	Volume: 288.75
Hydrophobic surface: 447.11	Hydrophilic surface: 84.716

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.