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MMsINC code: MMs02826782

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O(C)c1cc2c([nH]cc2CN2CCCCCCC2)cc1

InChI:

InChI=1/C17H24N2O/c1-20-15-7-8-17-16(11-15)14(12-18-17)13-19-9-5-3-2-4-6-10-19/h7-8,11-12,18H,2-6,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4177 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -3.06775	SlogP: 4.209	Reactive groups: 0

Topological Properties
Globularity: 0.165414	Sterimol/B1: 2.45836	Sterimol/B2: 3.78026	Sterimol/B3: 4.42325
Sterimol/B4: 7.14426	Sterimol/L: 13.8601

Surface and Volume Properties
Accessible surface: 507.94	Positive charged surface: 385.369	Negative charged surface: 119.338	Volume: 284.875
Hydrophobic surface: 446.941	Hydrophilic surface: 60.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02826783
PUBCHEM-ZINC01852947