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MMsINC code: MMs03028566

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C)c1cc2c(cc1OC)CC[NH2+]C2Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O2/c1-23-19-10-13-7-8-21-18(16(13)11-20(19)24-2)9-14-12-22-17-6-4-3-5-15(14)17/h3-6,10-12,18,21-22H,7-9H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.308 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.50489	SlogP: 2.68384	Reactive groups: 0

Topological Properties
Globularity: 0.0962832	Sterimol/B1: 3.44032	Sterimol/B2: 3.74484	Sterimol/B3: 4.64662
Sterimol/B4: 7.0406	Sterimol/L: 17.0646

Surface and Volume Properties
Accessible surface: 594.23	Positive charged surface: 448.324	Negative charged surface: 142.923	Volume: 330.5
Hydrophobic surface: 515.008	Hydrophilic surface: 79.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03028565
PUBCHEM-ZINC03633780