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MMsINC code: MMs02865469

Type: Ionized
Formula: C₂₂H₂₀N₃O₂+

SMILES:

O(C)c1cc(-c2ccccc2)c(O)c(c1)-c1[nH]c2c(c1)cc(cc2)C(=[NH2+])N

InChI:

InChI=1/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7568 kcal/mol

Physical Properties
Molecular Weight: 358.421 g/mol	logS: -6.61326	SlogP: 2.6805	Reactive groups: 0

Topological Properties
Globularity: 0.0408275	Sterimol/B1: 2.57804	Sterimol/B2: 3.36043	Sterimol/B3: 3.84976
Sterimol/B4: 9.26255	Sterimol/L: 18.3253

Surface and Volume Properties
Accessible surface: 645.614	Positive charged surface: 428.484	Negative charged surface: 209.254	Volume: 352.375
Hydrophobic surface: 467.571	Hydrophilic surface: 178.043

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

MMs02865468
PUBCHEM-ZINC02047587