MMsINC Database Search


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MMsINC code: MMs01159612

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(CC)C)-c1ccccc1C

InChI:

InChI=1/C23H25ClN2O/c1-5-16(3)25-23(27)20-14-22(18-10-12-19(24)13-11-18)26(17(20)4)21-9-7-6-8-15(21)2/h6-14,16H,5H2,1-4H3,(H,25,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.475 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -6.15162	SlogP: 5.94284	Reactive groups: 0

Topological Properties
Globularity: 0.113938	Sterimol/B1: 2.8982	Sterimol/B2: 5.55632	Sterimol/B3: 5.86547
Sterimol/B4: 6.35765	Sterimol/L: 15.7928

Surface and Volume Properties
Accessible surface: 656.512	Positive charged surface: 367.133	Negative charged surface: 289.379	Volume: 382.375
Hydrophobic surface: 583.541	Hydrophilic surface: 72.971

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.