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MMsINC code: MMs02865470

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1cc2[nH]c(cc2cc1C(N)=N)-c1cccc(OC2CCCC2)c1O

InChI:

InChI=1/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7884 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -5.90148	SlogP: 4.79937	Reactive groups: 0

Topological Properties
Globularity: 0.0297696	Sterimol/B1: 2.21176	Sterimol/B2: 2.49497	Sterimol/B3: 4.29291
Sterimol/B4: 7.1027	Sterimol/L: 19.4632

Surface and Volume Properties
Accessible surface: 628.525	Positive charged surface: 377.658	Negative charged surface: 245.361	Volume: 343.5
Hydrophobic surface: 464.128	Hydrophilic surface: 164.397

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02865471
PUBCHEM-ZINC02047589