MMsINC Database Search


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MMsINC code: MMs00089951

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(CCn1c2c(nc1C)cccc2)c1ccccc1C

InChI:

InChI=1/C17H18N2O/c1-13-7-3-6-10-17(13)20-12-11-19-14(2)18-15-8-4-5-9-16(15)19/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.787 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.69607	SlogP: 3.99854	Reactive groups: 0

Topological Properties
Globularity: 0.133299	Sterimol/B1: 2.15434	Sterimol/B2: 5.02757	Sterimol/B3: 5.11527
Sterimol/B4: 6.54594	Sterimol/L: 14.9643

Surface and Volume Properties
Accessible surface: 527.6	Positive charged surface: 321.868	Negative charged surface: 205.732	Volume: 275.125
Hydrophobic surface: 502.568	Hydrophilic surface: 25.032

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.