MMsINC Database Search


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MMsINC code: MMs00895422

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C1N(CCc2ccccc2)C(=O)CC1

InChI:

InChI=1/C20H21ClN2O2/c21-17-9-5-4-8-16(17)14-22-20(25)18-10-11-19(24)23(18)13-12-15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0095 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.39378	SlogP: 3.45627	Reactive groups: 0

Topological Properties
Globularity: 0.042826	Sterimol/B1: 2.98707	Sterimol/B2: 3.35621	Sterimol/B3: 3.67479
Sterimol/B4: 8.21129	Sterimol/L: 18.1504

Surface and Volume Properties
Accessible surface: 624.76	Positive charged surface: 342.855	Negative charged surface: 281.905	Volume: 343.5
Hydrophobic surface: 549.755	Hydrophilic surface: 75.005

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.