MMsINC Database Search


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MMsINC code: MMs02826628

Type: Neutral
Formula: C₁₉H₁₅NO₂

SMILES:

O(C(c1ccccc1)c1ccccc1)C(=O)c1cccnc1

InChI:

InChI=1/C19H15NO2/c21-19(17-12-7-13-20-14-17)22-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.031 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -4.04427	SlogP: 4.1235	Reactive groups: 0

Topological Properties
Globularity: 0.17785	Sterimol/B1: 2.42173	Sterimol/B2: 3.3259	Sterimol/B3: 4.65567
Sterimol/B4: 9.02445	Sterimol/L: 13.841

Surface and Volume Properties
Accessible surface: 539.723	Positive charged surface: 309.14	Negative charged surface: 230.583	Volume: 287.875
Hydrophobic surface: 494.069	Hydrophilic surface: 45.654

Pharmacophoric Properties
Hydrogen bond donors: 0	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.