MMsINC Database Search


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MMsINC code: MMs01365973

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H16ClN3O/c22-15-11-9-14(10-12-15)13-20(26)23-17-6-2-1-5-16(17)21-24-18-7-3-4-8-19(18)25-21/h1-12H,13H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6094 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -7.25599	SlogP: 5.06447	Reactive groups: 0

Topological Properties
Globularity: 0.0407323	Sterimol/B1: 2.46438	Sterimol/B2: 3.53634	Sterimol/B3: 3.88114
Sterimol/B4: 10.1301	Sterimol/L: 18.1907

Surface and Volume Properties
Accessible surface: 621.445	Positive charged surface: 320.684	Negative charged surface: 300.761	Volume: 336.625
Hydrophobic surface: 571.347	Hydrophilic surface: 50.098

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

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Ions/Tautomers related molecules: no related molecules available.