MMsINC Database Search


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MMsINC code: MMs01053362

Type: Neutral
Formula: C₂₄H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1ccc(-n2c3CCCCc3cc2C)cc1

InChI:

InChI=1/C24H25ClN2O/c1-17-16-20-4-2-3-5-23(20)27(17)22-12-8-19(9-13-22)24(28)26-15-14-18-6-10-21(25)11-7-18/h6-13,16H,2-5,14-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2535 kcal/mol

Physical Properties
Molecular Weight: 392.93 g/mol	logS: -5.65796	SlogP: 5.29033	Reactive groups: 0

Topological Properties
Globularity: 0.0331399	Sterimol/B1: 2.02311	Sterimol/B2: 2.78159	Sterimol/B3: 4.34817
Sterimol/B4: 8.4044	Sterimol/L: 21.8542

Surface and Volume Properties
Accessible surface: 700.353	Positive charged surface: 421.828	Negative charged surface: 278.525	Volume: 390.625
Hydrophobic surface: 648.871	Hydrophilic surface: 51.482

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.