MMsINC Database Search


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MMsINC code: MMs02337061

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2N)-c1ccccc1)CC

InChI:

InChI=1/C18H16N2O2/c1-2-22-18(21)14-11-16(12-7-4-3-5-8-12)20-17-13(14)9-6-10-15(17)19/h3-11H,2,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.65 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.79842	SlogP: 3.6607	Reactive groups: 0

Topological Properties
Globularity: 0.00881	Sterimol/B1: 2.42723	Sterimol/B2: 2.54667	Sterimol/B3: 3.93258
Sterimol/B4: 9.28311	Sterimol/L: 14.3609

Surface and Volume Properties
Accessible surface: 538.105	Positive charged surface: 323.041	Negative charged surface: 204.029	Volume: 286.5
Hydrophobic surface: 415.1	Hydrophilic surface: 123.005

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.