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MMsINC code: MMs01043480

Type: Ionized
Formula: C₂₄H₂₆N₃O₃+

SMILES:

O1CCOc2c1cc1c(ncc(C(=O)c3ccccc3)c1N1CC[NH+](CC1)CC)c2

InChI:

InChI=1/C24H25N3O3/c1-2-26-8-10-27(11-9-26)23-18-14-21-22(30-13-12-29-21)15-20(18)25-16-19(23)24(28)17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.683 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -4.57279	SlogP: 1.9618	Reactive groups: 0

Topological Properties
Globularity: 0.146068	Sterimol/B1: 2.57585	Sterimol/B2: 3.62433	Sterimol/B3: 5.11633
Sterimol/B4: 10.8599	Sterimol/L: 16.7138

Surface and Volume Properties
Accessible surface: 657.178	Positive charged surface: 480.065	Negative charged surface: 174.08	Volume: 396.375
Hydrophobic surface: 538.572	Hydrophilic surface: 118.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01043479
CHEMDIV-ZINC06820089