MMsINC Database Search


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MMsINC code: MMs00963028

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(=O)N(c2ccccc2C)C1=O

InChI:

InChI=1/C22H17ClN2O2/c1-15-6-2-4-8-19(15)25-21(26)18-7-3-5-9-20(18)24(22(25)27)14-16-10-12-17(23)13-11-16/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.286 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -6.21244	SlogP: 5.70182	Reactive groups: 0

Topological Properties
Globularity: 0.163146	Sterimol/B1: 2.41929	Sterimol/B2: 5.18737	Sterimol/B3: 5.93507
Sterimol/B4: 7.53784	Sterimol/L: 14.3783

Surface and Volume Properties
Accessible surface: 589.453	Positive charged surface: 289.516	Negative charged surface: 299.937	Volume: 349.125
Hydrophobic surface: 538.234	Hydrophilic surface: 51.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.