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MMsINC code: MMs01394469

Type: Neutral
Formula: C₁₄H₁₈ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)NCC(=O)N1CCN(CC1)C

InChI:

InChI=1/C14H18ClN3O2/c1-17-5-7-18(8-6-17)13(19)10-16-14(20)11-3-2-4-12(15)9-11/h2-4,9H,5-8,10H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1255 kcal/mol

Physical Properties
Molecular Weight: 295.77 g/mol	logS: -2.37861	SlogP: 0.8438	Reactive groups: 0

Topological Properties
Globularity: 0.0291539	Sterimol/B1: 2.54213	Sterimol/B2: 3.56585	Sterimol/B3: 4.09113
Sterimol/B4: 5.4657	Sterimol/L: 17.2156

Surface and Volume Properties
Accessible surface: 535.639	Positive charged surface: 348.735	Negative charged surface: 186.905	Volume: 278
Hydrophobic surface: 456.603	Hydrophilic surface: 79.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01394470
ENAMINE-ZINC03358639