MMsINC Database Search


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MMsINC code: MMs03256072

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(C(=O)C)Cn1c2c3c(C4CC(C[NH+](C4Cc3c1)C)C)ccc2

InChI:

InChI=1/C19H24N2O2/c1-12-7-16-15-5-4-6-17-19(15)14(8-18(16)20(3)9-12)10-21(17)11-23-13(2)22/h4-6,10,12,16,18H,7-9,11H2,1-3H3/p+1/t12-,16+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.767 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -2.41093	SlogP: 1.99107	Reactive groups: 0

Topological Properties
Globularity: 0.0802369	Sterimol/B1: 2.8229	Sterimol/B2: 4.31721	Sterimol/B3: 4.57422
Sterimol/B4: 5.9398	Sterimol/L: 16.5085

Surface and Volume Properties
Accessible surface: 569.858	Positive charged surface: 406.955	Negative charged surface: 158.741	Volume: 323.25
Hydrophobic surface: 452.18	Hydrophilic surface: 117.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03256071
PUBCHEM-ZINC05392919