MMsINC Database Search


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MMsINC code: MMs00904445

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H21ClN2O2/c1-14(15-7-3-2-4-8-15)22-20(25)18-11-12-19(24)23(18)13-16-9-5-6-10-17(16)21/h2-10,14,18H,11-13H2,1H3,(H,22,25)/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.008 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.65952	SlogP: 4.0703	Reactive groups: 0

Topological Properties
Globularity: 0.111406	Sterimol/B1: 2.27443	Sterimol/B2: 3.50844	Sterimol/B3: 5.5763
Sterimol/B4: 7.63051	Sterimol/L: 16.334

Surface and Volume Properties
Accessible surface: 594.179	Positive charged surface: 332.199	Negative charged surface: 261.98	Volume: 342.625
Hydrophobic surface: 523.052	Hydrophilic surface: 71.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.