MMsINC Database Search


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MMsINC code: MMs00047204

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O1CCOC12CCC(NC(C)c1ccccc1)CC2

InChI:

InChI=1/C16H23NO2/c1-13(14-5-3-2-4-6-14)17-15-7-9-16(10-8-15)18-11-12-19-16/h2-6,13,15,17H,7-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4753 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.89859	SlogP: 3.1184	Reactive groups: 0

Topological Properties
Globularity: 0.113451	Sterimol/B1: 2.06949	Sterimol/B2: 3.4711	Sterimol/B3: 4.13053
Sterimol/B4: 6.13842	Sterimol/L: 15.7516

Surface and Volume Properties
Accessible surface: 517.633	Positive charged surface: 375.72	Negative charged surface: 141.914	Volume: 272.625
Hydrophobic surface: 475.292	Hydrophilic surface: 42.341

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

MMs00047205
APOLLO-ZINC00163524