MMsINC Database Search


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MMsINC code: MMs02196842

Type: Neutral
Formula: C₂₂H₁₅ClN₂O₃

SMILES:

Clc1ccccc1N(C(=O)c1ccccc1)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H15ClN2O3/c23-18-12-6-7-13-19(18)24(20(26)15-8-2-1-3-9-15)14-25-21(27)16-10-4-5-11-17(16)22(25)28/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.472 kcal/mol

Physical Properties
Molecular Weight: 390.826 g/mol	logS: -6.03286	SlogP: 4.2405	Reactive groups: 0

Topological Properties
Globularity: 0.182231	Sterimol/B1: 2.70503	Sterimol/B2: 2.7948	Sterimol/B3: 6.13704
Sterimol/B4: 7.3611	Sterimol/L: 14.6929

Surface and Volume Properties
Accessible surface: 571.478	Positive charged surface: 302.102	Negative charged surface: 269.376	Volume: 347.125
Hydrophobic surface: 486.509	Hydrophilic surface: 84.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.