MMsINC Database Search


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MMsINC code: MMs00465450

Type: Neutral
Formula: C₂₁H₁₂N₂O

SMILES:

O=C1n2c3c(-c4[nH]c5c(c14)cccc5)cccc3c1c2cccc1

InChI:

InChI=1/C21H12N2O/c24-21-18-14-7-1-3-10-16(14)22-19(18)15-9-5-8-13-12-6-2-4-11-17(12)23(21)20(13)15/h1-11,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7833 kcal/mol

Physical Properties
Molecular Weight: 308.34 g/mol	logS: -6.61026	SlogP: 4.9447	Reactive groups: 0

Topological Properties
Globularity: 2.50365e-06	Sterimol/B1: 2.10159	Sterimol/B2: 2.10434	Sterimol/B3: 3.22769
Sterimol/B4: 7.91222	Sterimol/L: 15.75

Surface and Volume Properties
Accessible surface: 512.398	Positive charged surface: 244.228	Negative charged surface: 251.459	Volume: 291.125
Hydrophobic surface: 456.414	Hydrophilic surface: 55.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.