MMsINC Database Search


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MMsINC code: MMs02840661

Type: Ionized
Formula: C₁₈H₁₉N₂O+

SMILES:

O=C(CC([NH3+])C)c1c2cc(ccc2[nH]c1)-c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-12(19)9-18(21)16-11-20-17-8-7-14(10-15(16)17)13-5-3-2-4-6-13/h2-8,10-12,20H,9,19H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8873 kcal/mol

Physical Properties
Molecular Weight: 279.363 g/mol	logS: -4.28217	SlogP: 3.0381	Reactive groups: 0

Topological Properties
Globularity: 0.0371143	Sterimol/B1: 2.99465	Sterimol/B2: 3.26405	Sterimol/B3: 3.62361
Sterimol/B4: 6.74947	Sterimol/L: 15.7639

Surface and Volume Properties
Accessible surface: 551.084	Positive charged surface: 343.702	Negative charged surface: 195.508	Volume: 288.625
Hydrophobic surface: 410.353	Hydrophilic surface: 140.731

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

search links for this molecule:

Parent related molecule:

MMs02840660
PUBCHEM-ZINC01998245