MMsINC Database Search


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MMsINC code: MMs00558250

Type: Ionized
Formula: C₂₀H₂₁N₂O₃+

SMILES:

O=C1/C(=C(\O)/c2ccccc2)/C(N(CC([NH3+])C)C1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-13(21)12-22-17(14-8-4-2-5-9-14)16(19(24)20(22)25)18(23)15-10-6-3-7-11-15/h2-11,13,17,23H,12,21H2,1H3/p+1/b18-16+/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0981 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -3.85678	SlogP: 1.8342	Reactive groups: 1

Topological Properties
Globularity: 0.12747	Sterimol/B1: 2.90548	Sterimol/B2: 3.20228	Sterimol/B3: 4.86791
Sterimol/B4: 8.5461	Sterimol/L: 15.4146

Surface and Volume Properties
Accessible surface: 598.224	Positive charged surface: 381.43	Negative charged surface: 216.794	Volume: 331.625
Hydrophobic surface: 439.291	Hydrophilic surface: 158.933

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

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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Parent related molecule:

MMs00558245
CHEMBLOCK-ZINC04576437