MMsINC Database Search


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MMsINC code: MMs02665817

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc(NC(=O)c2cc3c(n(C)c(C)c3C)cc2)ccc1

InChI:

InChI=1/C18H17ClN2O/c1-11-12(2)21(3)17-8-7-13(9-16(11)17)18(22)20-15-6-4-5-14(19)10-15/h4-10H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6775 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.74693	SlogP: 5.06004	Reactive groups: 0

Topological Properties
Globularity: 0.0175186	Sterimol/B1: 2.11481	Sterimol/B2: 2.54997	Sterimol/B3: 3.77338
Sterimol/B4: 7.19615	Sterimol/L: 17.0091

Surface and Volume Properties
Accessible surface: 555.309	Positive charged surface: 295.692	Negative charged surface: 254.315	Volume: 298.75
Hydrophobic surface: 512.437	Hydrophilic surface: 42.872

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

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Ions/Tautomers related molecules: no related molecules available.