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MMsINC code: MMs01435640

Type: Neutral
Formula: C₁₉H₂₄N₃O₃+

SMILES:

O(CCNC(=O)NC(=O)C[NH2+]C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H23N3O3/c1-25-13-12-20-19(24)22-17(23)14-21-18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,18,21H,12-14H2,1H3,(H2,20,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0855 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.41263	SlogP: 0.9071	Reactive groups: 0

Topological Properties
Globularity: 0.0823565	Sterimol/B1: 3.02837	Sterimol/B2: 5.18809	Sterimol/B3: 5.38992
Sterimol/B4: 6.01927	Sterimol/L: 17.8378

Surface and Volume Properties
Accessible surface: 664.397	Positive charged surface: 456.954	Negative charged surface: 207.443	Volume: 345.875
Hydrophobic surface: 532.872	Hydrophilic surface: 131.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01435641
ENAMINE-ZINC03427807