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MMsINC code: MMs00334369

Type: Ionized
Formula: C₂₀H₂₈N₃O₃+

SMILES:

O(CC(=O)NC(C)(C)C)c1ccc(cc1OC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C20H27N3O3/c1-20(2,3)23-19(24)14-26-17-6-5-16(11-18(17)25-4)13-22-12-15-7-9-21-10-8-15/h5-11,22H,12-14H2,1-4H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2023 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -2.86571	SlogP: 2.1801	Reactive groups: 0

Topological Properties
Globularity: 0.0814803	Sterimol/B1: 2.94455	Sterimol/B2: 4.94051	Sterimol/B3: 6.13164
Sterimol/B4: 7.16527	Sterimol/L: 18.5837

Surface and Volume Properties
Accessible surface: 705.111	Positive charged surface: 539.829	Negative charged surface: 165.282	Volume: 369.25
Hydrophobic surface: 558.63	Hydrophilic surface: 146.481

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00334368
ASINEX-ZINC04413599