MMsINC Database Search


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MMsINC code: MMs03217993

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(CC(O)C[NH2+]CC1Nc2c(CC1)cccc2)c1ccccc1

InChI:

InChI=1/C19H24N2O2/c22-17(14-23-18-7-2-1-3-8-18)13-20-12-16-11-10-15-6-4-5-9-19(15)21-16/h1-9,16-17,20-22H,10-14H2/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6477 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -2.95171	SlogP: 1.41657	Reactive groups: 0

Topological Properties
Globularity: 0.0319858	Sterimol/B1: 2.98544	Sterimol/B2: 3.9403	Sterimol/B3: 4.68923
Sterimol/B4: 5.52998	Sterimol/L: 19.2562

Surface and Volume Properties
Accessible surface: 612.096	Positive charged surface: 429.275	Negative charged surface: 182.821	Volume: 328.5
Hydrophobic surface: 546.811	Hydrophilic surface: 65.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03217992
PUBCHEM-ZINC05162510