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PUBCHEM-ZINC06382262

MMsINC code: MMs03696929

Type: Ionized
Formula: C₂₄H₂₉N₂O₄+

SMILES:

Oc1ccc(cc1)C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C24H28N2O4/c1-15-6-7-16(2)19(14-15)22(28)20-21(17-8-10-18(27)11-9-17)26(24(30)23(20)29)13-5-12-25(3)4/h6-11,14,20-21,27H,5,12-13H2,1-4H3/p+1/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8322 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -4.4221	SlogP: 1.59064	Reactive groups: 0

Topological Properties
Globularity: 0.149182	Sterimol/B1: 2.15258	Sterimol/B2: 4.14625	Sterimol/B3: 6.5941
Sterimol/B4: 10.5283	Sterimol/L: 16.8048

Surface and Volume Properties
Accessible surface: 684.025	Positive charged surface: 476.286	Negative charged surface: 207.739	Volume: 414.75
Hydrophobic surface: 481.85	Hydrophilic surface: 202.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03696923
PUBCHEM-ZINC06382262