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MMsINC code: MMs01052574

Type: Ionized
Formula: C₂₄H₃₀N₃O₃+

SMILES:

O(C(=O)c1ccccc1NC(=O)N1CCC(CC1)C[NH+]1CCc2c(C1)cccc2)C

InChI:

InChI=1/C24H29N3O3/c1-30-23(28)21-8-4-5-9-22(21)25-24(29)27-14-10-18(11-15-27)16-26-13-12-19-6-2-3-7-20(19)17-26/h2-9,18H,10-17H2,1H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5973 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -4.15791	SlogP: 2.62467	Reactive groups: 0

Topological Properties
Globularity: 0.0505352	Sterimol/B1: 1.969	Sterimol/B2: 3.58193	Sterimol/B3: 4.31142
Sterimol/B4: 8.85954	Sterimol/L: 20.9215

Surface and Volume Properties
Accessible surface: 718.68	Positive charged surface: 528.488	Negative charged surface: 190.193	Volume: 413.125
Hydrophobic surface: 647.931	Hydrophilic surface: 70.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01052573
CHEMDIV-ZINC06877308