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MMsINC code: MMs03169982

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)CNCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N2O/c1-20-15-8-6-13(7-9-15)10-18-11-14-12-19-17-5-3-2-4-16(14)17/h2-9,12,18-19H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4302 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.23356	SlogP: 3.9991	Reactive groups: 0

Topological Properties
Globularity: 0.079953	Sterimol/B1: 2.54995	Sterimol/B2: 3.07464	Sterimol/B3: 4.47893
Sterimol/B4: 6.19755	Sterimol/L: 15.8757

Surface and Volume Properties
Accessible surface: 537.939	Positive charged surface: 355.33	Negative charged surface: 178.043	Volume: 277
Hydrophobic surface: 456.852	Hydrophilic surface: 81.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03169983
PUBCHEM-ZINC04777599