MMsINC Database Search


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MMsINC code: MMs00570869

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1ccc(OCCNC(=O)c2ccccc2-c2ccccc2)cc1

InChI:

InChI=1/C21H18ClNO2/c22-17-10-12-18(13-11-17)25-15-14-23-21(24)20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.06 kcal/mol

Physical Properties
Molecular Weight: 351.833 g/mol	logS: -6.5364	SlogP: 4.8158	Reactive groups: 0

Topological Properties
Globularity: 0.0603937	Sterimol/B1: 2.40439	Sterimol/B2: 3.33192	Sterimol/B3: 3.7214
Sterimol/B4: 8.45732	Sterimol/L: 18.812

Surface and Volume Properties
Accessible surface: 631.629	Positive charged surface: 338.475	Negative charged surface: 290.797	Volume: 338
Hydrophobic surface: 608.231	Hydrophilic surface: 23.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.