MMsINC Database Search


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MMsINC code: MMs00957927

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C18H17ClN2O/c1-13-11-14-5-2-3-8-17(14)21(13)10-9-20-18(22)15-6-4-7-16(19)12-15/h2-8,11-12H,9-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.717 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.55694	SlogP: 4.29952	Reactive groups: 0

Topological Properties
Globularity: 0.0685749	Sterimol/B1: 2.24098	Sterimol/B2: 4.01397	Sterimol/B3: 4.93399
Sterimol/B4: 8.3214	Sterimol/L: 16.854

Surface and Volume Properties
Accessible surface: 567.667	Positive charged surface: 281.434	Negative charged surface: 280.669	Volume: 304.25
Hydrophobic surface: 520.32	Hydrophilic surface: 47.347

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.