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MMsINC code: MMs01066157

Type: Ionized
Formula: C₂₄H₂₈N₃O₃+

SMILES:

o1c(nc(COc2ccc(cc2)C)c1C)-c1ccc(cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C24H27N3O3/c1-17-4-10-21(11-5-17)29-16-22-18(2)30-23(25-22)19-6-8-20(9-7-19)24(28)27-14-12-26(3)13-15-27/h4-11H,12-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.195 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.70606	SlogP: 2.77434	Reactive groups: 0

Topological Properties
Globularity: 0.0325841	Sterimol/B1: 2.70982	Sterimol/B2: 3.80028	Sterimol/B3: 4.17376
Sterimol/B4: 6.60836	Sterimol/L: 24.0087

Surface and Volume Properties
Accessible surface: 741.339	Positive charged surface: 527.014	Negative charged surface: 214.325	Volume: 410.25
Hydrophobic surface: 630.927	Hydrophilic surface: 110.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01066156
CHEMDIV-ZINC06941060