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MMsINC code: MMs02258911

Type: Ionized
Formula: C₂₀H₂₂N₃O₂+

SMILES:

O(C(=O)C=1C=Cn2cc(nc2C=1)-c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C20H21N3O2/c1-22-10-8-17(9-11-22)25-20(24)16-7-12-23-14-18(21-19(23)13-16)15-5-3-2-4-6-15/h2-7,12-14,17H,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.192 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -3.85454	SlogP: 1.6381	Reactive groups: 0

Topological Properties
Globularity: 0.0181535	Sterimol/B1: 2.52818	Sterimol/B2: 3.64423	Sterimol/B3: 3.82472
Sterimol/B4: 4.91739	Sterimol/L: 21.0822

Surface and Volume Properties
Accessible surface: 614.793	Positive charged surface: 418.162	Negative charged surface: 196.632	Volume: 337.375
Hydrophobic surface: 509.693	Hydrophilic surface: 105.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02258910
NCID-ZINC01607087