MMsINC Database Search


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MMsINC code: MMs01134650

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1cc(-n2nc(cc2C(=O)N(CC)CC)-c2cc(OC)ccc2)ccc1

InChI:

InChI=1/C21H22ClN3O2/c1-4-24(5-2)21(26)20-14-19(15-8-6-11-18(12-15)27-3)23-25(20)17-10-7-9-16(22)13-17/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.404 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -5.56612	SlogP: 4.6833	Reactive groups: 0

Topological Properties
Globularity: 0.0499105	Sterimol/B1: 2.10183	Sterimol/B2: 3.28118	Sterimol/B3: 4.40449
Sterimol/B4: 10.2835	Sterimol/L: 16.6834

Surface and Volume Properties
Accessible surface: 646.683	Positive charged surface: 383.812	Negative charged surface: 262.871	Volume: 365.625
Hydrophobic surface: 564.013	Hydrophilic surface: 82.67

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.