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MMsINC code: MMs00617949

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1c(cccc1C)C

InChI:

InChI=1/C20H27N3O2/c1-16-6-5-7-17(2)20(16)25-15-18(24)14-22-10-12-23(13-11-22)19-8-3-4-9-21-19/h3-9,18,24H,10-15H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.156 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -2.35087	SlogP: 0.84324	Reactive groups: 0

Topological Properties
Globularity: 0.0350038	Sterimol/B1: 2.36135	Sterimol/B2: 2.64603	Sterimol/B3: 4.31419
Sterimol/B4: 7.10838	Sterimol/L: 20.3468

Surface and Volume Properties
Accessible surface: 644.427	Positive charged surface: 473.473	Negative charged surface: 170.954	Volume: 358.875
Hydrophobic surface: 578.359	Hydrophilic surface: 66.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00617948
CHEMBRIDGE-ZINC00448306