MMsINC Database Search


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MMsINC code: MMs01160107

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

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

InChI:

InChI=1/C20H20ClN3O2/c1-3-10-22-20(25)19-13-18(14-6-4-9-17(11-14)26-2)23-24(19)16-8-5-7-15(21)12-16/h4-9,11-13H,3,10H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8707 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -5.54667	SlogP: 4.3411	Reactive groups: 0

Topological Properties
Globularity: 0.0229944	Sterimol/B1: 2.55368	Sterimol/B2: 2.78462	Sterimol/B3: 3.98835
Sterimol/B4: 10.757	Sterimol/L: 17.7945

Surface and Volume Properties
Accessible surface: 660.233	Positive charged surface: 388.23	Negative charged surface: 272.003	Volume: 349.125
Hydrophobic surface: 577.72	Hydrophilic surface: 82.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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.