MMsINC Database Search


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MMsINC code: MMs00896848

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C1N(Cc2ccc(cc2)C)C(=O)CC1

InChI:

InChI=1/C20H21ClN2O2/c1-14-6-8-15(9-7-14)13-23-18(10-11-19(23)24)20(25)22-12-16-4-2-3-5-17(16)21/h2-9,18H,10-13H2,1H3,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8605 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.80623	SlogP: 3.98862	Reactive groups: 0

Topological Properties
Globularity: 0.0740147	Sterimol/B1: 2.16514	Sterimol/B2: 3.03091	Sterimol/B3: 4.31937
Sterimol/B4: 9.23877	Sterimol/L: 16.4682

Surface and Volume Properties
Accessible surface: 609.681	Positive charged surface: 346.59	Negative charged surface: 263.091	Volume: 342.75
Hydrophobic surface: 534.065	Hydrophilic surface: 75.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.