MMsINC Database Search


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MMsINC code: MMs02284760

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CC1NC(=O)C2N(CCC2)C1=O

InChI:

InChI=1/C14H15ClN2O2/c15-10-5-3-9(4-6-10)8-11-14(19)17-7-1-2-12(17)13(18)16-11/h3-6,11-12H,1-2,7-8H2,(H,16,18)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8315 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.09457	SlogP: 1.37187	Reactive groups: 0

Topological Properties
Globularity: 0.0611016	Sterimol/B1: 2.82855	Sterimol/B2: 3.22275	Sterimol/B3: 3.25411
Sterimol/B4: 5.38088	Sterimol/L: 15.3575

Surface and Volume Properties
Accessible surface: 479.208	Positive charged surface: 266.528	Negative charged surface: 212.68	Volume: 252
Hydrophobic surface: 386.498	Hydrophilic surface: 92.71

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

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.