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MMsINC code: MMs02711451

Type: Ionized
Formula: C₂₂H₃₁N₃O₄+2

SMILES:

O1c2c(ccc(OCC[NH+]3CC[NH+](CC3)C)c2C=C)C(=O)C=C1N1CCOCC1

InChI:

InChI=1/C22H29N3O4/c1-3-17-20(28-15-10-24-8-6-23(2)7-9-24)5-4-18-19(26)16-21(29-22(17)18)25-11-13-27-14-12-25/h3-5,16H,1,6-15H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.071 kcal/mol

Physical Properties
Molecular Weight: 401.507 g/mol	logS: -3.75538	SlogP: -1.1297	Reactive groups: 1

Topological Properties
Globularity: 0.0481594	Sterimol/B1: 2.62765	Sterimol/B2: 2.74399	Sterimol/B3: 4.90059
Sterimol/B4: 8.73203	Sterimol/L: 18.188

Surface and Volume Properties
Accessible surface: 682.495	Positive charged surface: 569.763	Negative charged surface: 112.733	Volume: 403.125
Hydrophobic surface: 534.021	Hydrophilic surface: 148.474

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

MMs02711450
PUBCHEM-ZINC00600105