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PUBCHEM-ZINC05498597

MMsINC code: MMs03287513

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C(=O)C1n2c3C4[NH+](C/C(/C1C4)=C\C)CCc3c1c2cccc1)C

InChI:

InChI=1/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/p+1/b12-3+/t15-,17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9263 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.25296	SlogP: 2.00827	Reactive groups: 0

Topological Properties
Globularity: 0.245811	Sterimol/B1: 2.15744	Sterimol/B2: 5.52221	Sterimol/B3: 6.39163
Sterimol/B4: 6.92372	Sterimol/L: 13.4347

Surface and Volume Properties
Accessible surface: 534.186	Positive charged surface: 399.552	Negative charged surface: 130.14	Volume: 320.75
Hydrophobic surface: 478.456	Hydrophilic surface: 55.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03287512
PUBCHEM-ZINC05498597