MMsINC Database Search


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MMsINC code: MMs02800402

Type: Neutral
Formula: C₂₃H₂₆ClN₃O

SMILES:

Clc1nc2c(cc1CN(C(C)C)C(=O)Nc1ccccc1C)cc(cc2C)C

InChI:

InChI=1/C23H26ClN3O/c1-14(2)27(23(28)25-20-9-7-6-8-16(20)4)13-19-12-18-11-15(3)10-17(5)21(18)26-22(19)24/h6-12,14H,13H2,1-5H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.477 kcal/mol

Physical Properties
Molecular Weight: 395.934 g/mol	logS: -6.17347	SlogP: 6.52236	Reactive groups: 0

Topological Properties
Globularity: 0.078158	Sterimol/B1: 2.34722	Sterimol/B2: 4.74679	Sterimol/B3: 5.80088
Sterimol/B4: 6.49563	Sterimol/L: 17.583

Surface and Volume Properties
Accessible surface: 652.204	Positive charged surface: 386.742	Negative charged surface: 262.685	Volume: 386.5
Hydrophobic surface: 578.242	Hydrophilic surface: 73.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.