MMsINC Database Search


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MMsINC code: MMs01862222

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)c2ccccc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7389 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.85849	SlogP: 4.10219	Reactive groups: 0

Topological Properties
Globularity: 0.0933095	Sterimol/B1: 2.09034	Sterimol/B2: 3.54352	Sterimol/B3: 5.73981
Sterimol/B4: 6.30216	Sterimol/L: 16.7998

Surface and Volume Properties
Accessible surface: 563.211	Positive charged surface: 301.409	Negative charged surface: 257.474	Volume: 300.875
Hydrophobic surface: 484.819	Hydrophilic surface: 78.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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.