MMsINC Database Search


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MMsINC code: MMs01060135

Type: Neutral
Formula: C₂₂H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NC(CC)C)c(C)c1C

InChI:

InChI=1/C22H25ClN2O/c1-5-14(2)24-22(26)18-8-11-21-20(12-18)15(3)16(4)25(21)13-17-6-9-19(23)10-7-17/h6-12,14H,5,13H2,1-4H3,(H,24,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2753 kcal/mol

Physical Properties
Molecular Weight: 368.908 g/mol	logS: -5.54716	SlogP: 5.75454	Reactive groups: 0

Topological Properties
Globularity: 0.0672879	Sterimol/B1: 2.90809	Sterimol/B2: 4.46558	Sterimol/B3: 5.10046
Sterimol/B4: 8.1709	Sterimol/L: 16.4208

Surface and Volume Properties
Accessible surface: 649.735	Positive charged surface: 358.053	Negative charged surface: 286.524	Volume: 369.375
Hydrophobic surface: 560.74	Hydrophilic surface: 88.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.