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MMsINC code: MMs00768292

Type: Ionized
Formula: C₂₀H₂₆N₃O₃+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccccc1C(=O)C

InChI:

InChI=1/C20H25N3O3/c1-16(24)18-6-2-3-7-19(18)26-15-17(25)14-22-10-12-23(13-11-22)20-8-4-5-9-21-20/h2-9,17,25H,10-15H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.008 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -2.3422	SlogP: 0.429	Reactive groups: 0

Topological Properties
Globularity: 0.0573204	Sterimol/B1: 2.15253	Sterimol/B2: 3.4183	Sterimol/B3: 4.03515
Sterimol/B4: 7.34499	Sterimol/L: 19.9795

Surface and Volume Properties
Accessible surface: 642.212	Positive charged surface: 467.56	Negative charged surface: 174.652	Volume: 356.375
Hydrophobic surface: 561.042	Hydrophilic surface: 81.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00768291
CHEMBRIDGE-ZINC04320483