MMsINC Database Search


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MMsINC code: MMs01832753

Type: Neutral
Formula: C₂₄H₂₁ClN₂O

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C24H21ClN2O/c25-20-11-12-22-21(15-20)19(16-27-22)13-14-26-24(28)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15-16,23,27H,13-14H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2581 kcal/mol

Physical Properties
Molecular Weight: 388.898 g/mol	logS: -6.0885	SlogP: 5.31207	Reactive groups: 0

Topological Properties
Globularity: 0.137397	Sterimol/B1: 2.5529	Sterimol/B2: 3.84551	Sterimol/B3: 5.23308
Sterimol/B4: 8.32726	Sterimol/L: 16.9711

Surface and Volume Properties
Accessible surface: 681.409	Positive charged surface: 359.855	Negative charged surface: 316.942	Volume: 379.5
Hydrophobic surface: 602.997	Hydrophilic surface: 78.412

Pharmacophoric Properties
Hydrogen bond donors: 2	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.