MMsINC Database Search


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MMsINC code: MMs03152677

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H20ClN3O/c1-22-18-8-7-16(21)13-15(18)14-19(22)20(25)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.577 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -4.36673	SlogP: 4.1533	Reactive groups: 0

Topological Properties
Globularity: 0.0399959	Sterimol/B1: 2.32719	Sterimol/B2: 3.42748	Sterimol/B3: 3.68815
Sterimol/B4: 8.86081	Sterimol/L: 17.1472

Surface and Volume Properties
Accessible surface: 588.866	Positive charged surface: 342.638	Negative charged surface: 240.997	Volume: 334.875
Hydrophobic surface: 547.032	Hydrophilic surface: 41.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.