MMsINC Database Search


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MMsINC code: MMs02336586

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(N1C2C(CCc3c2[nH]c2c3cccc2)CCC1)C

InChI:

InChI=1/C17H20N2O/c1-11(20)19-10-4-5-12-8-9-14-13-6-2-3-7-15(13)18-16(14)17(12)19/h2-3,6-7,12,17-18H,4-5,8-10H2,1H3/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7458 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -2.88955	SlogP: 3.50917	Reactive groups: 0

Topological Properties
Globularity: 0.062072	Sterimol/B1: 2.37346	Sterimol/B2: 2.52949	Sterimol/B3: 3.70645
Sterimol/B4: 8.31787	Sterimol/L: 13.6428

Surface and Volume Properties
Accessible surface: 479.252	Positive charged surface: 335.855	Negative charged surface: 138.338	Volume: 268.5
Hydrophobic surface: 449.989	Hydrophilic surface: 29.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.