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MMsINC code: MMs03637110

Type: Ionized
Formula: C₂₀H₂₉N₃O₂+2

SMILES:

O(CCC[NH+](C)C)c1cc2c(cc1OC)CC[NH2+]C2c1ncccc1

InChI:

InChI=1/C20H27N3O2/c1-23(2)11-6-12-25-19-14-16-15(13-18(19)24-3)8-10-22-20(16)17-7-4-5-9-21-17/h4-5,7,9,13-14,20,22H,6,8,10-12H2,1-3H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.293 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -2.12357	SlogP: 0.30797	Reactive groups: 0

Topological Properties
Globularity: 0.0829598	Sterimol/B1: 2.92827	Sterimol/B2: 5.01115	Sterimol/B3: 6.45956
Sterimol/B4: 7.15895	Sterimol/L: 16.7022

Surface and Volume Properties
Accessible surface: 666.2	Positive charged surface: 573.41	Negative charged surface: 92.79	Volume: 359.625
Hydrophobic surface: 563.441	Hydrophilic surface: 102.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs03637109
PUBCHEM-ZINC06247435