MMsINC Database Search


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MMsINC code: MMs00746216

Type: Neutral
Formula: C₂₂H₁₉ClN₂O

SMILES:

Clc1cc(ccc1C)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H19ClN2O/c1-3-25-20-7-5-4-6-17(20)18-13-16(10-11-21(18)25)24-22(26)15-9-8-14(2)19(23)12-15/h4-13H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8081 kcal/mol

Physical Properties
Molecular Weight: 362.86 g/mol	logS: -6.60743	SlogP: 6.29492	Reactive groups: 0

Topological Properties
Globularity: 0.0182123	Sterimol/B1: 2.31676	Sterimol/B2: 2.58916	Sterimol/B3: 3.49994
Sterimol/B4: 8.19737	Sterimol/L: 17.7334

Surface and Volume Properties
Accessible surface: 622.589	Positive charged surface: 319.525	Negative charged surface: 291.405	Volume: 349.75
Hydrophobic surface: 563.324	Hydrophilic surface: 59.265

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.