MMsINC Database Search


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MMsINC code: MMs03159369

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

OCCN(C(=O)c1nc2c(cc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C19H18N2O2/c22-13-12-21(14-15-6-2-1-3-7-15)19(23)18-11-10-16-8-4-5-9-17(16)20-18/h1-11,22H,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.537 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.73184	SlogP: 3.1359	Reactive groups: 0

Topological Properties
Globularity: 0.109031	Sterimol/B1: 2.29402	Sterimol/B2: 3.93385	Sterimol/B3: 5.25953
Sterimol/B4: 5.58869	Sterimol/L: 15.5551

Surface and Volume Properties
Accessible surface: 528.974	Positive charged surface: 327.942	Negative charged surface: 195.93	Volume: 302
Hydrophobic surface: 460.162	Hydrophilic surface: 68.812

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.