MMsINC Database Search


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MMsINC code: MMs01422778

Type: Neutral
Formula: C₁₇H₂₃N₂O₃+

SMILES:

o1c2c(cc1C(=O)NCC([NH+]1CCOCC1)(C)C)cccc2

InChI:

InChI=1/C17H22N2O3/c1-17(2,19-7-9-21-10-8-19)12-18-16(20)15-11-13-5-3-4-6-14(13)22-15/h3-6,11H,7-10,12H2,1-2H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5391 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.94866	SlogP: 0.8563	Reactive groups: 0

Topological Properties
Globularity: 0.0852835	Sterimol/B1: 2.22775	Sterimol/B2: 3.02467	Sterimol/B3: 5.26533
Sterimol/B4: 6.13969	Sterimol/L: 14.832

Surface and Volume Properties
Accessible surface: 544.734	Positive charged surface: 396.433	Negative charged surface: 142.764	Volume: 304.375
Hydrophobic surface: 463.422	Hydrophilic surface: 81.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01422779
ENAMINE-ZINC03405975