MMsINC Database Search


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MMsINC code: MMs00658491

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)Nc2ccccc2CC)ccc1C

InChI:

InChI=1/C20H21ClN2O2/c1-3-14-6-4-5-7-18(14)22-20(25)15-10-19(24)23(12-15)16-9-8-13(2)17(21)11-16/h4-9,11,15H,3,10,12H2,1-2H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9193 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.8351	SlogP: 4.20239	Reactive groups: 0

Topological Properties
Globularity: 0.0646355	Sterimol/B1: 3.40105	Sterimol/B2: 3.97089	Sterimol/B3: 4.22839
Sterimol/B4: 6.95155	Sterimol/L: 17.0237

Surface and Volume Properties
Accessible surface: 608.359	Positive charged surface: 342.047	Negative charged surface: 266.312	Volume: 341.375
Hydrophobic surface: 534.388	Hydrophilic surface: 73.971

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.