MMsINC Database Search


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MMsINC code: MMs02518110

Type: Ionized
Formula: C₂₀H₁₉N₂O₃+

SMILES:

O1C2=CC(=O)c3c(C2=Nc2cc(ccc12)C(O)C([NH2+]C)C)cccc3

InChI:

InChI=1/C20H18N2O3/c1-11(21-2)20(24)12-7-8-17-15(9-12)22-19-14-6-4-3-5-13(14)16(23)10-18(19)25-17/h3-11,20-21,24H,1-2H3/p+1/t11-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3949 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -4.99375	SlogP: 1.9906	Reactive groups: 1

Topological Properties
Globularity: 0.0481135	Sterimol/B1: 3.16272	Sterimol/B2: 3.73918	Sterimol/B3: 4.30088
Sterimol/B4: 7.06353	Sterimol/L: 16.8906

Surface and Volume Properties
Accessible surface: 580.857	Positive charged surface: 387.039	Negative charged surface: 193.818	Volume: 323.125
Hydrophobic surface: 434.889	Hydrophilic surface: 145.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02518109
NCID-ZINC06019715