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MMsINC code: MMs00713095

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1)CC

InChI:

InChI=1/C20H27N3O2/c1-2-17-6-8-19(9-7-17)25-16-18(24)15-22-11-13-23(14-12-22)20-5-3-4-10-21-20/h3-10,18,24H,2,11-16H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5532 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -3.01907	SlogP: 0.78877	Reactive groups: 0

Topological Properties
Globularity: 0.0235187	Sterimol/B1: 2.68741	Sterimol/B2: 3.32827	Sterimol/B3: 4.27283
Sterimol/B4: 4.51802	Sterimol/L: 22.7503

Surface and Volume Properties
Accessible surface: 663.14	Positive charged surface: 503.128	Negative charged surface: 160.012	Volume: 359.5
Hydrophobic surface: 564.236	Hydrophilic surface: 98.904

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:

MMs00713094
CHEMBRIDGE-ZINC02674794