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MMsINC code: MMs01713742

Type: Neutral
Formula: C₁₈H₂₆N₃O₃+

SMILES:

O=C1NC(CC)C(C(OCC)=O)=C(N1)C[NH2+]Cc1ccc(cc1)C

InChI:

InChI=1/C18H25N3O3/c1-4-14-16(17(22)24-5-2)15(21-18(23)20-14)11-19-10-13-8-6-12(3)7-9-13/h6-9,14,19H,4-5,10-11H2,1-3H3,(H2,20,21,23)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.00324 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.58286	SlogP: 1.23342	Reactive groups: 0

Topological Properties
Globularity: 0.161178	Sterimol/B1: 2.53019	Sterimol/B2: 5.32283	Sterimol/B3: 6.29749
Sterimol/B4: 6.60962	Sterimol/L: 16.2082

Surface and Volume Properties
Accessible surface: 605.55	Positive charged surface: 409.633	Negative charged surface: 195.917	Volume: 339
Hydrophobic surface: 426.201	Hydrophilic surface: 179.349

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

MMs01713743
ENAMINE-ZINC06937178