MMsINC Database Search


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MMsINC code: MMs01158727

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₂

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N1CCCCC1)-c1ccc(OC)cc1

InChI:

InChI=1/C22H22ClN3O2/c1-28-17-11-9-16(10-12-17)19-15-21(22(27)25-13-5-2-6-14-25)26(24-19)20-8-4-3-7-18(20)23/h3-4,7-12,15H,2,5-6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.198 kcal/mol

Physical Properties
Molecular Weight: 395.89 g/mol	logS: -5.66585	SlogP: 4.8274	Reactive groups: 0

Topological Properties
Globularity: 0.0474727	Sterimol/B1: 3.25525	Sterimol/B2: 3.55611	Sterimol/B3: 5.15197
Sterimol/B4: 8.27963	Sterimol/L: 16.4164

Surface and Volume Properties
Accessible surface: 651.299	Positive charged surface: 405.436	Negative charged surface: 245.863	Volume: 370.375
Hydrophobic surface: 605.41	Hydrophilic surface: 45.889

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.