MMsINC Database Search


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MMsINC code: MMs01958842

Type: Neutral
Formula: C₂₁H₁₄N₂O₂

SMILES:

Oc1ccc2n3c4c(nccc4c2c1CC=C)-c1c(cccc1)C3=O

InChI:

InChI=1/C21H14N2O2/c1-2-5-14-17(24)9-8-16-18(14)15-10-11-22-19-12-6-3-4-7-13(12)21(25)23(16)20(15)19/h2-4,6-11,24H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.373 kcal/mol

Physical Properties
Molecular Weight: 326.355 g/mol	logS: -5.85843	SlogP: 4.29247	Reactive groups: 0

Topological Properties
Globularity: 0.0326197	Sterimol/B1: 2.44849	Sterimol/B2: 3.18961	Sterimol/B3: 3.76399
Sterimol/B4: 7.81219	Sterimol/L: 14.4537

Surface and Volume Properties
Accessible surface: 526.222	Positive charged surface: 294.443	Negative charged surface: 216.441	Volume: 307.625
Hydrophobic surface: 392.044	Hydrophilic surface: 134.178

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.