MMsINC Database Search


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MMsINC code: MMs00945915

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C22H18ClN3O2/c1-14-2-9-20-25-21(15-3-5-16(23)6-4-15)22(26(20)13-14)24-17-7-8-18-19(12-17)28-11-10-27-18/h2-9,12-13,24H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.99 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -5.94332	SlogP: 5.6059	Reactive groups: 0

Topological Properties
Globularity: 0.130998	Sterimol/B1: 2.13244	Sterimol/B2: 3.14357	Sterimol/B3: 4.64017
Sterimol/B4: 13.7878	Sterimol/L: 14.6586

Surface and Volume Properties
Accessible surface: 647.829	Positive charged surface: 374.719	Negative charged surface: 273.111	Volume: 361.5
Hydrophobic surface: 604.051	Hydrophilic surface: 43.778

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.