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MMsINC code: MMs02865475

Type: Ionized
Formula: C₂₀H₂₂N₃O₂+

SMILES:

O(c1cccc(-c2[nH]c3c(c2)cc(cc3)C(=[NH2+])N)c1O)C1CCCC1

InChI:

InChI=1/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3065 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -5.1428	SlogP: 2.3263	Reactive groups: 0

Topological Properties
Globularity: 0.0207029	Sterimol/B1: 2.54144	Sterimol/B2: 2.66981	Sterimol/B3: 3.84694
Sterimol/B4: 7.18289	Sterimol/L: 19.4438

Surface and Volume Properties
Accessible surface: 611.15	Positive charged surface: 421.669	Negative charged surface: 184.668	Volume: 330.25
Hydrophobic surface: 439.316	Hydrophilic surface: 171.834

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

search links for this molecule:

Parent related molecule:

MMs02865474
PUBCHEM-ZINC02047594