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MMsINC code: MMs01554215

Type: Neutral
Formula: C₂₀H₁₉N₂O₃+

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)C(C(=[NH2+])C)C#N

InChI:

InChI=1/C20H18N2O3/c1-14(22)18(12-21)19(23)13-25-20(24)17-10-6-5-9-16(17)11-15-7-3-2-4-8-15/h2-10,18,22H,11,13H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4423 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -4.86327	SlogP: 1.36305	Reactive groups: 1

Topological Properties
Globularity: 0.146341	Sterimol/B1: 2.53358	Sterimol/B2: 4.7033	Sterimol/B3: 5.76679
Sterimol/B4: 6.3842	Sterimol/L: 15.236

Surface and Volume Properties
Accessible surface: 602.576	Positive charged surface: 341.722	Negative charged surface: 260.854	Volume: 331.75
Hydrophobic surface: 460.364	Hydrophilic surface: 142.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01554216
ENAMINE-ZINC04828889