MMsINC Database Search


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MMsINC code: MMs00594008

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C(=O)c1c(nn(c1C)-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C19H18N2O2/c1-3-23-19(22)17-14(2)21(16-12-8-5-9-13-16)20-18(17)15-10-6-4-7-11-15/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7896 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.9563	SlogP: 4.02442	Reactive groups: 0

Topological Properties
Globularity: 0.0506633	Sterimol/B1: 2.16392	Sterimol/B2: 2.24666	Sterimol/B3: 4.54846
Sterimol/B4: 9.99256	Sterimol/L: 14.7574

Surface and Volume Properties
Accessible surface: 576.096	Positive charged surface: 316.753	Negative charged surface: 259.344	Volume: 308.625
Hydrophobic surface: 500.795	Hydrophilic surface: 75.301

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.