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MMsINC code: MMs01300440

Type: Ionized
Formula: C₂₂H₂₁N₂O₃+

SMILES:

O1c2c(ccc(O)c2C[NH+](C)C)C(=O)C(c2nc3c(cc2)cccc3)=C1C

InChI:

InChI=1/C22H20N2O3/c1-13-20(18-10-8-14-6-4-5-7-17(14)23-18)21(26)15-9-11-19(25)16(12-24(2)3)22(15)27-13/h4-11,25H,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8326 kcal/mol

Physical Properties
Molecular Weight: 361.421 g/mol	logS: -4.79201	SlogP: 2.8576	Reactive groups: 1

Topological Properties
Globularity: 0.0496738	Sterimol/B1: 2.29146	Sterimol/B2: 2.46902	Sterimol/B3: 4.69944
Sterimol/B4: 7.04507	Sterimol/L: 18.3648

Surface and Volume Properties
Accessible surface: 622.617	Positive charged surface: 421.657	Negative charged surface: 196.299	Volume: 353.875
Hydrophobic surface: 502.09	Hydrophilic surface: 120.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01300439
ENAMINE-ZINC03188907