MMsINC Database Search


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MMsINC code: MMs00477336

Type: Neutral
Formula: C₂₀H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)C(C(C)C)C(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H22ClN3O/c1-12(2)18(14-8-10-15(21)11-9-14)20(25)22-13(3)19-23-16-6-4-5-7-17(16)24-19/h4-13,18H,1-3H3,(H,22,25)(H,23,24)/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4891 kcal/mol

Physical Properties
Molecular Weight: 355.869 g/mol	logS: -5.90561	SlogP: 4.9288	Reactive groups: 0

Topological Properties
Globularity: 0.133053	Sterimol/B1: 2.73463	Sterimol/B2: 4.06796	Sterimol/B3: 5.168
Sterimol/B4: 7.60857	Sterimol/L: 18.0699

Surface and Volume Properties
Accessible surface: 623.15	Positive charged surface: 347.615	Negative charged surface: 275.536	Volume: 346.25
Hydrophobic surface: 511.555	Hydrophilic surface: 111.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.