MMsINC Database Search


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MMsINC code: MMs01635320

Type: Neutral
Formula: C₁₇H₂₄NO₃+

SMILES:

O(CCOCC[NH+](CCO)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H23NO3/c1-18(9-11-19)10-12-20-13-14-21-17-8-4-6-15-5-2-3-7-16(15)17/h2-8,19H,9-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9039 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -3.12674	SlogP: 0.7422	Reactive groups: 0

Topological Properties
Globularity: 0.137539	Sterimol/B1: 2.29505	Sterimol/B2: 3.56445	Sterimol/B3: 6.30105
Sterimol/B4: 6.50635	Sterimol/L: 14.981

Surface and Volume Properties
Accessible surface: 577.609	Positive charged surface: 439.522	Negative charged surface: 127.273	Volume: 305.375
Hydrophobic surface: 510.779	Hydrophilic surface: 66.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01635321
ENAMINE-ZINC05699999