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MMsINC code: MMs01819691

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O1CCCC1CNCCOc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H21NO2/c1-2-8-16-14(5-1)6-3-9-17(16)20-12-10-18-13-15-7-4-11-19-15/h1-3,5-6,8-9,15,18H,4,7,10-13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2333 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.7751	SlogP: 2.9872	Reactive groups: 0

Topological Properties
Globularity: 0.0674591	Sterimol/B1: 2.43652	Sterimol/B2: 3.44788	Sterimol/B3: 4.26889
Sterimol/B4: 7.01223	Sterimol/L: 16.209

Surface and Volume Properties
Accessible surface: 554.452	Positive charged surface: 386.846	Negative charged surface: 156.535	Volume: 283
Hydrophobic surface: 530.696	Hydrophilic surface: 23.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01819692
IBS-ZINC02269553