MMsINC Database Search


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MMsINC code: MMs01152139

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCCCC)-c1ccc(cc1)C

InChI:

InChI=1/C21H22ClN3O/c1-3-4-13-23-21(26)20-14-19(17-7-5-6-8-18(17)22)24-25(20)16-11-9-15(2)10-12-16/h5-12,14H,3-4,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0226 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -6.48543	SlogP: 5.03102	Reactive groups: 0

Topological Properties
Globularity: 0.0289565	Sterimol/B1: 2.91655	Sterimol/B2: 2.92261	Sterimol/B3: 5.93143
Sterimol/B4: 9.80851	Sterimol/L: 17.0811

Surface and Volume Properties
Accessible surface: 661.511	Positive charged surface: 385.678	Negative charged surface: 275.833	Volume: 361
Hydrophobic surface: 590.354	Hydrophilic surface: 71.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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.