MMsINC Database Search


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MMsINC code: MMs03812212

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccccc1-c1c(C(=O)N)c(n(CCc2ccccc2)c1CCC)C

InChI:

InChI=1/C23H25ClN2O/c1-3-9-20-22(18-12-7-8-13-19(18)24)21(23(25)27)16(2)26(20)15-14-17-10-5-4-6-11-17/h4-8,10-13H,3,9,14-15H2,1-2H3,(H2,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4076 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -6.30804	SlogP: 5.67736	Reactive groups: 0

Topological Properties
Globularity: 0.0957016	Sterimol/B1: 2.05653	Sterimol/B2: 2.78978	Sterimol/B3: 5.66303
Sterimol/B4: 9.77018	Sterimol/L: 17.2381

Surface and Volume Properties
Accessible surface: 642.069	Positive charged surface: 361.246	Negative charged surface: 280.823	Volume: 386.75
Hydrophobic surface: 530.69	Hydrophilic surface: 111.379

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.