MMsINC Database Search


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MMsINC code: MMs03075592

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)CC[NH2+]Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H24N2O2/c1-22-14-16(17-6-4-5-7-18(17)22)13-21-11-10-15-8-9-19(23-2)20(12-15)24-3/h4-9,12,14,21H,10-11,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.83 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.21503	SlogP: 3.12717	Reactive groups: 0

Topological Properties
Globularity: 0.0233586	Sterimol/B1: 2.937	Sterimol/B2: 2.94831	Sterimol/B3: 3.49058
Sterimol/B4: 7.73708	Sterimol/L: 18.9776

Surface and Volume Properties
Accessible surface: 643.601	Positive charged surface: 494.02	Negative charged surface: 144.811	Volume: 343.875
Hydrophobic surface: 585.475	Hydrophilic surface: 58.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03075591
PUBCHEM-ZINC03772342