MMsINC Database Search


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MMsINC code: MMs03945743

Type: Neutral
Formula: C₂₀H₁₈N₃O₃+

SMILES:

o1cccc1-c1[nH]c2[n+](cccc2)c1\N=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H17N3O3/c1-24-15-9-8-14(12-17(15)25-2)13-21-20-19(16-6-5-11-26-16)22-18-7-3-4-10-23(18)20/h3-13H,1-2H3/p+1/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.995 kcal/mol

Physical Properties
Molecular Weight: 348.382 g/mol	logS: -5.88229	SlogP: 3.7812	Reactive groups: 0

Topological Properties
Globularity: 0.17221	Sterimol/B1: 2.03012	Sterimol/B2: 5.62321	Sterimol/B3: 7.32688
Sterimol/B4: 7.48035	Sterimol/L: 16.3006

Surface and Volume Properties
Accessible surface: 628.938	Positive charged surface: 439.887	Negative charged surface: 189.051	Volume: 334
Hydrophobic surface: 541.072	Hydrophilic surface: 87.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs03945744
TIMTEC-ZINC00094268