MMsINC Database Search


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MMsINC code: MMs02642752

Type: Neutral
Formula: C₁₉H₂₅ClN₂O

SMILES:

ClC12CC3(CC(C1)CC(C3)C2)c1ccc(NC(=O)NCC)cc1

InChI:

InChI=1/C19H25ClN2O/c1-2-21-17(23)22-16-5-3-15(4-6-16)18-8-13-7-14(9-18)11-19(20,10-13)12-18/h3-6,13-14H,2,7-12H2,1H3,(H2,21,22,23)/t13-,14+,18+,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1906 kcal/mol

Physical Properties
Molecular Weight: 332.875 g/mol	logS: -5.05498	SlogP: 5.0771	Reactive groups: 0

Topological Properties
Globularity: 0.0574715	Sterimol/B1: 4.02928	Sterimol/B2: 4.0324	Sterimol/B3: 4.30657
Sterimol/B4: 4.57133	Sterimol/L: 17.621

Surface and Volume Properties
Accessible surface: 572.416	Positive charged surface: 385.917	Negative charged surface: 186.498	Volume: 320
Hydrophobic surface: 422.844	Hydrophilic surface: 149.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.