MMsINC Database Search


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MMsINC code: MMs01137979

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H25ClN2O/c1-15(2)14-25-23(27)21-13-22(18-7-9-19(24)10-8-18)26(17(21)4)20-11-5-16(3)6-12-20/h5-13,15H,14H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2068 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -6.33963	SlogP: 5.80034	Reactive groups: 0

Topological Properties
Globularity: 0.0387608	Sterimol/B1: 3.05549	Sterimol/B2: 3.31642	Sterimol/B3: 3.61544
Sterimol/B4: 9.66779	Sterimol/L: 18.2208

Surface and Volume Properties
Accessible surface: 673.754	Positive charged surface: 383.687	Negative charged surface: 290.067	Volume: 383.125
Hydrophobic surface: 591.936	Hydrophilic surface: 81.818

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.