MMsINC Database Search


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MMsINC code: MMs00915766

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1cccc(NC(=O)CCCN2C(=O)c3c(nccc3)C2=O)c1C

InChI:

InChI=1/C18H16ClN3O3/c1-11-13(19)6-2-7-14(11)21-15(23)8-4-10-22-17(24)12-5-3-9-20-16(12)18(22)25/h2-3,5-7,9H,4,8,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5557 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -3.80439	SlogP: 3.05832	Reactive groups: 0

Topological Properties
Globularity: 0.0439892	Sterimol/B1: 2.24747	Sterimol/B2: 3.33313	Sterimol/B3: 4.43653
Sterimol/B4: 6.74953	Sterimol/L: 19.3993

Surface and Volume Properties
Accessible surface: 600.949	Positive charged surface: 334.945	Negative charged surface: 266.003	Volume: 318
Hydrophobic surface: 465.272	Hydrophilic surface: 135.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.