MMsINC Database Search


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MMsINC code: MMs00242088

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1cc(NC(=O)N2CCCC2C(=O)Nc2ccccc2)ccc1

InChI:

InChI=1/C18H18ClN3O2/c19-13-6-4-9-15(12-13)21-18(24)22-11-5-10-16(22)17(23)20-14-7-2-1-3-8-14/h1-4,6-9,12,16H,5,10-11H2,(H,20,23)(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0618 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.6053	SlogP: 3.975	Reactive groups: 0

Topological Properties
Globularity: 0.11713	Sterimol/B1: 2.26247	Sterimol/B2: 3.41441	Sterimol/B3: 4.57283
Sterimol/B4: 8.72509	Sterimol/L: 15.9762

Surface and Volume Properties
Accessible surface: 597.726	Positive charged surface: 333.536	Negative charged surface: 264.19	Volume: 319.5
Hydrophobic surface: 540.713	Hydrophilic surface: 57.013

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.