MMsINC Database Search


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MMsINC code: MMs03742337

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₃

SMILES:

Clc1ccccc1-c1nc(N)c(C#N)c(c1)-c1ccc(OC)c(OC)c1OC

InChI:

InChI=1/C21H18ClN3O3/c1-26-18-9-8-12(19(27-2)20(18)28-3)14-10-17(25-21(24)15(14)11-23)13-6-4-5-7-16(13)22/h4-10H,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.617 kcal/mol

Physical Properties
Molecular Weight: 395.846 g/mol	logS: -6.2168	SlogP: 4.54868	Reactive groups: 0

Topological Properties
Globularity: 0.122016	Sterimol/B1: 2.2742	Sterimol/B2: 3.53999	Sterimol/B3: 5.01264
Sterimol/B4: 8.21493	Sterimol/L: 16.1986

Surface and Volume Properties
Accessible surface: 636.711	Positive charged surface: 420.688	Negative charged surface: 211.449	Volume: 361.375
Hydrophobic surface: 503.274	Hydrophilic surface: 133.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.