MMsINC Database Search


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MMsINC code: MMs03591317

Type: Neutral
Formula: C₂₀H₁₆N₃O+

SMILES:

Oc1cc(ccc1)C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C20H15N3O/c24-14-7-5-6-13(12-14)19-21-16-9-2-1-8-15(16)20-22-17-10-3-4-11-18(17)23(19)20/h1-12,19H,(H2,21,22,24)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5467 kcal/mol

Physical Properties
Molecular Weight: 314.368 g/mol	logS: -5.59184	SlogP: 3.8959	Reactive groups: 0

Topological Properties
Globularity: 0.171277	Sterimol/B1: 2.91419	Sterimol/B2: 3.52645	Sterimol/B3: 4.61827
Sterimol/B4: 8.12918	Sterimol/L: 13.6119

Surface and Volume Properties
Accessible surface: 530.808	Positive charged surface: 318.788	Negative charged surface: 212.02	Volume: 300.75
Hydrophobic surface: 413.578	Hydrophilic surface: 117.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.