MMsINC Database Search


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MMsINC code: MMs01178811

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1cccc1C(=O)N(Cc1cccnc1)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0934 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.51572	SlogP: 3.82607	Reactive groups: 0

Topological Properties
Globularity: 0.0969841	Sterimol/B1: 3.05732	Sterimol/B2: 3.36965	Sterimol/B3: 4.32451
Sterimol/B4: 8.77203	Sterimol/L: 14.6722

Surface and Volume Properties
Accessible surface: 547.856	Positive charged surface: 327.122	Negative charged surface: 220.734	Volume: 307.125
Hydrophobic surface: 498.587	Hydrophilic surface: 49.269

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.