MMsINC Database Search


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MMsINC code: MMs00829562

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+]1CCC(CC1)C)c(cc(c2)C)C

InChI:

InChI=1/C19H26N2O/c1-12-5-7-21(8-6-12)11-17-15(4)20-18-14(3)9-13(2)10-16(18)19(17)22/h9-10,12H,5-8,11H2,1-4H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9906 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -3.67568	SlogP: 2.94686	Reactive groups: 0

Topological Properties
Globularity: 0.0984075	Sterimol/B1: 2.10203	Sterimol/B2: 3.90639	Sterimol/B3: 3.91883
Sterimol/B4: 7.99246	Sterimol/L: 16.1216

Surface and Volume Properties
Accessible surface: 571.703	Positive charged surface: 425.342	Negative charged surface: 141.461	Volume: 322.125
Hydrophobic surface: 499.38	Hydrophilic surface: 72.323

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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Parent related molecule:

MMs00829561
CHEMDIV-ZINC00038102