MMsINC Database Search


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MMsINC code: MMs02842478

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(CC[NH+](C)C)C1c2cc(OC)ccc2CCc2ncccc12

InChI:

InChI=1/C19H24N2O2/c1-21(2)11-12-23-19-16-5-4-10-20-18(16)9-7-14-6-8-15(22-3)13-17(14)19/h4-6,8,10,13,19H,7,9,11-12H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2713 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -2.30654	SlogP: 1.53474	Reactive groups: 0

Topological Properties
Globularity: 0.136106	Sterimol/B1: 3.13452	Sterimol/B2: 4.31915	Sterimol/B3: 4.54644
Sterimol/B4: 7.39944	Sterimol/L: 13.7573

Surface and Volume Properties
Accessible surface: 575.904	Positive charged surface: 470.772	Negative charged surface: 105.132	Volume: 329.75
Hydrophobic surface: 503.674	Hydrophilic surface: 72.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02842477
PUBCHEM-ZINC02000148