MMsINC Database Search


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MMsINC code: MMs01710166

Type: Neutral
Formula: C₁₉H₃₄N₂O₃+2

SMILES:

O(CC(O)C[NH2+]CC[NH+](C(C)C)C(C)C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H32N2O3/c1-14(2)21(15(3)4)10-9-20-12-18(23)13-24-19-8-6-7-17(11-19)16(5)22/h6-8,11,14-15,18,20,23H,9-10,12-13H2,1-5H3/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.433 kcal/mol

Physical Properties
Molecular Weight: 338.492 g/mol	logS: -2.46988	SlogP: -0.106	Reactive groups: 0

Topological Properties
Globularity: 0.0359966	Sterimol/B1: 3.38887	Sterimol/B2: 4.01186	Sterimol/B3: 4.65687
Sterimol/B4: 5.50166	Sterimol/L: 21.3896

Surface and Volume Properties
Accessible surface: 676.912	Positive charged surface: 483.224	Negative charged surface: 193.687	Volume: 369.5
Hydrophobic surface: 501.575	Hydrophilic surface: 175.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs01710168
ENAMINE-ZINC06881738