MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02452038

Type: Ionized
Formula: C₁₅H₂₂NO₂+

SMILES:

O(C(=O)/C(=C\c1ccccc1)/C[NH2+]C(C)(C)C)C

InChI:

InChI=1/C15H21NO2/c1-15(2,3)16-11-13(14(17)18-4)10-12-8-6-5-7-9-12/h5-10,16H,11H2,1-4H3/p+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3218 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -3.0062	SlogP: 1.6049	Reactive groups: 0

Topological Properties
Globularity: 0.172624	Sterimol/B1: 2.51521	Sterimol/B2: 3.3551	Sterimol/B3: 4.03156
Sterimol/B4: 8.42511	Sterimol/L: 12.614

Surface and Volume Properties
Accessible surface: 506.396	Positive charged surface: 356.138	Negative charged surface: 150.259	Volume: 271.875
Hydrophobic surface: 413.446	Hydrophilic surface: 92.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02452037
NCID-ZINC05338827