MMsINC Database Search


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MMsINC code: MMs00834505

Type: Ionized
Formula: C₁₅H₁₉N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1c(nc2c(cccc2)c1O)C

InChI:

InChI=1/C15H18N2O2/c1-11-13(10-17-6-8-19-9-7-17)15(18)12-4-2-3-5-14(12)16-11/h2-5H,6-10H2,1H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9927 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -2.0634	SlogP: 0.93032	Reactive groups: 0

Topological Properties
Globularity: 0.100241	Sterimol/B1: 2.26279	Sterimol/B2: 3.55457	Sterimol/B3: 3.70356
Sterimol/B4: 7.16822	Sterimol/L: 14.6595

Surface and Volume Properties
Accessible surface: 477.272	Positive charged surface: 349.122	Negative charged surface: 123.119	Volume: 260.75
Hydrophobic surface: 402.648	Hydrophilic surface: 74.624

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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Parent related molecule:

MMs00834504
CHEMDIV-ZINC00139728