MMsINC Database Search


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MMsINC code: MMs01241388

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cccc(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)c1C

InChI:

InChI=1/C19H17ClN2O3/c1-12-15(20)8-4-9-16(12)21-17(23)10-5-11-22-18(24)13-6-2-3-7-14(13)19(22)25/h2-4,6-9H,5,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2566 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.90961	SlogP: 3.66332	Reactive groups: 0

Topological Properties
Globularity: 0.0502206	Sterimol/B1: 2.2444	Sterimol/B2: 3.72619	Sterimol/B3: 4.57294
Sterimol/B4: 6.75835	Sterimol/L: 19.3748

Surface and Volume Properties
Accessible surface: 609.338	Positive charged surface: 324.307	Negative charged surface: 285.031	Volume: 324.5
Hydrophobic surface: 499.623	Hydrophilic surface: 109.715

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: no related molecules available.