MMsINC Database Search


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MMsINC code: MMs00901435

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C20H21ClN2O2/c1-14-6-8-15(9-7-14)12-22-20(25)18-10-11-19(24)23(18)13-16-4-2-3-5-17(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)=71.2582 kcal/mol

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

Topological Properties
Globularity: 0.0713718	Sterimol/B1: 2.73819	Sterimol/B2: 4.6361	Sterimol/B3: 4.8371
Sterimol/B4: 6.58565	Sterimol/L: 17.1112

Surface and Volume Properties
Accessible surface: 608.717	Positive charged surface: 355.017	Negative charged surface: 253.7	Volume: 338.625
Hydrophobic surface: 542.249	Hydrophilic surface: 66.468

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.