MMsINC Database Search


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MMsINC code: MMs02047711

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1cc(NC(=O)NC2CC(=O)N(C2)c2ccccc2)ccc1C

InChI:

InChI=1/C18H18ClN3O2/c1-12-7-8-13(9-16(12)19)20-18(24)21-14-10-17(23)22(11-14)15-5-3-2-4-6-15/h2-9,14H,10-11H2,1H3,(H2,20,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5788 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.24415	SlogP: 3.57542	Reactive groups: 0

Topological Properties
Globularity: 0.0408487	Sterimol/B1: 3.33701	Sterimol/B2: 4.19087	Sterimol/B3: 4.35415
Sterimol/B4: 4.91721	Sterimol/L: 18.8636

Surface and Volume Properties
Accessible surface: 600.98	Positive charged surface: 332.652	Negative charged surface: 268.328	Volume: 316.625
Hydrophobic surface: 508.087	Hydrophilic surface: 92.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.