MMsINC Database Search


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MMsINC code: MMs01263141

Type: Neutral
Formula: C₂₂H₁₉ClN₂O

SMILES:

Clc1ccccc1CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H19ClN2O/c1-2-25-20-10-6-4-8-17(20)18-14-16(11-12-21(18)25)24-22(26)13-15-7-3-5-9-19(15)23/h3-12,14H,2,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6374 kcal/mol

Physical Properties
Molecular Weight: 362.86 g/mol	logS: -6.50843	SlogP: 5.91537	Reactive groups: 0

Topological Properties
Globularity: 0.0422424	Sterimol/B1: 3.71802	Sterimol/B2: 3.9707	Sterimol/B3: 4.21903
Sterimol/B4: 7.58982	Sterimol/L: 16.7856

Surface and Volume Properties
Accessible surface: 623.021	Positive charged surface: 331.55	Negative charged surface: 279.812	Volume: 351.75
Hydrophobic surface: 563.673	Hydrophilic surface: 59.348

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.