MMsINC Database Search


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MMsINC code: MMs01944006

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C16H18ClN3O3/c1-2-23-16(22)20-7-5-19(6-8-20)15(21)14-10-11-9-12(17)3-4-13(11)18-14/h3-4,9-10,18H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9156 kcal/mol

Physical Properties
Molecular Weight: 335.791 g/mol	logS: -3.22158	SlogP: 2.7356	Reactive groups: 0

Topological Properties
Globularity: 0.0421928	Sterimol/B1: 3.3696	Sterimol/B2: 3.42122	Sterimol/B3: 3.67632
Sterimol/B4: 4.89336	Sterimol/L: 19.4543

Surface and Volume Properties
Accessible surface: 580.592	Positive charged surface: 356.077	Negative charged surface: 219.106	Volume: 303.25
Hydrophobic surface: 471.822	Hydrophilic surface: 108.77

Pharmacophoric Properties
Hydrogen bond donors: 1	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.