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MMsINC code: MMs02090752

Type: Ionized
Formula: C₂₃H₃₂N₃O₄+

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)NCC[NH+](CC)CC)C
C

InChI:

InChI=1/C23H31N3O4/c1-6-26(7-2)14-13-24-22(28)21(27)20-19(17-11-9-15(4)10-12-17)18(16(5)25-20)23(29)30-8-3/h9-12,25H,6-8,13-14H2,1-5H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2314 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -4.90905	SlogP: 1.69884	Reactive groups: 0

Topological Properties
Globularity: 0.0428584	Sterimol/B1: 2.39667	Sterimol/B2: 4.29923	Sterimol/B3: 5.12322
Sterimol/B4: 8.4554	Sterimol/L: 19.71

Surface and Volume Properties
Accessible surface: 747.072	Positive charged surface: 544.863	Negative charged surface: 202.209	Volume: 426.125
Hydrophobic surface: 557.158	Hydrophilic surface: 189.914

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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Parent related molecule:

MMs02090751
IFLAB-ZINC05300216