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MMsINC code: MMs03217033

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O(CC1C=C2C([NH+](C1)C)Cc1c3c2cccc3n(c1)C)C

InChI:

InChI=1/C18H22N2O/c1-19-9-12(11-21-3)7-15-14-5-4-6-16-18(14)13(8-17(15)19)10-20(16)2/h4-7,10,12,17H,8-9,11H2,1-3H3/p+1/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6821 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -2.16309	SlogP: 1.63647	Reactive groups: 0

Topological Properties
Globularity: 0.0364548	Sterimol/B1: 2.91755	Sterimol/B2: 3.03331	Sterimol/B3: 5.30181
Sterimol/B4: 6.00955	Sterimol/L: 15.5307

Surface and Volume Properties
Accessible surface: 538.333	Positive charged surface: 436.453	Negative charged surface: 96.826	Volume: 297.75
Hydrophobic surface: 472.22	Hydrophilic surface: 66.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03217032
PUBCHEM-ZINC05161585