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MMsINC code: MMs00532739

Type: Ionized
Formula: C₂₂H₂₄N₃O+

SMILES:

O(C)c1cc2c([nH]c(C)c2CC[NH2+]Cc2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C22H23N3O/c1-15-19(20-13-18(26-2)9-10-22(20)24-15)11-12-23-14-17-8-7-16-5-3-4-6-21(16)25-17/h3-10,13,23-24H,11-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2319 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -4.32549	SlogP: 3.60559	Reactive groups: 0

Topological Properties
Globularity: 0.0546853	Sterimol/B1: 2.2509	Sterimol/B2: 3.30866	Sterimol/B3: 4.73829
Sterimol/B4: 9.17599	Sterimol/L: 19.1057

Surface and Volume Properties
Accessible surface: 655.666	Positive charged surface: 447.811	Negative charged surface: 198.734	Volume: 360.875
Hydrophobic surface: 579.96	Hydrophilic surface: 75.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00532738
CHEMBLOCK-ZINC02513591