MMsINC Database Search


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MMsINC code: MMs02947395

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CCCn1c2c(nc1)cccc2)c1ccccc1OC

InChI:

InChI=1/C17H18N2O2/c1-20-16-9-4-5-10-17(16)21-12-6-11-19-13-18-14-7-2-3-8-15(14)19/h2-5,7-10,13H,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.369 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.79546	SlogP: 3.7804	Reactive groups: 0

Topological Properties
Globularity: 0.0758607	Sterimol/B1: 2.43693	Sterimol/B2: 3.5406	Sterimol/B3: 5.04619
Sterimol/B4: 7.12651	Sterimol/L: 16.4679

Surface and Volume Properties
Accessible surface: 552.766	Positive charged surface: 380.259	Negative charged surface: 172.507	Volume: 284.875
Hydrophobic surface: 510.891	Hydrophilic surface: 41.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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.