MMsINC Database Search


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MMsINC code: MMs02898761

Type: Neutral
Formula: C₂₀H₁₅NO

SMILES:

Oc1ccccc1\C=N\C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C20H15NO/c22-19-12-6-1-7-14(19)13-21-20-17-10-4-2-8-15(17)16-9-3-5-11-18(16)20/h1-13,20,22H/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4571 kcal/mol

Physical Properties
Molecular Weight: 285.346 g/mol	logS: -5.44049	SlogP: 4.6766	Reactive groups: 0

Topological Properties
Globularity: 0.119959	Sterimol/B1: 3.20024	Sterimol/B2: 4.70171	Sterimol/B3: 5.97567
Sterimol/B4: 6.04397	Sterimol/L: 13.9129

Surface and Volume Properties
Accessible surface: 538.56	Positive charged surface: 298.245	Negative charged surface: 229.675	Volume: 290
Hydrophobic surface: 497.989	Hydrophilic surface: 40.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.