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MMsINC code: MMs01951168

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(CN1CCCCC1C)c1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C17H22N2O/c1-12-6-7-16-14(9-12)15(10-18-16)17(20)11-19-8-4-3-5-13(19)2/h6-7,9-10,13,18H,3-5,8,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8509 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.43286	SlogP: 3.53342	Reactive groups: 0

Topological Properties
Globularity: 0.0605775	Sterimol/B1: 2.26678	Sterimol/B2: 3.11244	Sterimol/B3: 4.14067
Sterimol/B4: 7.12423	Sterimol/L: 15.0649

Surface and Volume Properties
Accessible surface: 533.853	Positive charged surface: 353.881	Negative charged surface: 174.064	Volume: 280.875
Hydrophobic surface: 446.404	Hydrophilic surface: 87.449

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

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

MMs01951169
IBS-ZINC05477754