MMsINC Database Search


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MMsINC code: MMs00429065

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1ccccc1CNC(=O)CN1c2c(cccc2)C(=O)N(C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.05 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -4.40068	SlogP: 2.9348	Reactive groups: 0

Topological Properties
Globularity: 0.0369231	Sterimol/B1: 2.03755	Sterimol/B2: 2.89658	Sterimol/B3: 3.41921
Sterimol/B4: 8.69648	Sterimol/L: 16.5992

Surface and Volume Properties
Accessible surface: 583.223	Positive charged surface: 329.374	Negative charged surface: 253.849	Volume: 320.375
Hydrophobic surface: 477.294	Hydrophilic surface: 105.929

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.