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MMsINC code: MMs00075050

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

O1C(C[NH+](CC1C)Cc1c(nc2c(cc(cc2)C)c1O)C)C

InChI:

InChI=1/C18H24N2O2/c1-11-5-6-17-15(7-11)18(21)16(14(4)19-17)10-20-8-12(2)22-13(3)9-20/h5-7,12-13H,8-10H2,1-4H3,(H,19,21)/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4072 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -3.19174	SlogP: 2.01574	Reactive groups: 0

Topological Properties
Globularity: 0.0977891	Sterimol/B1: 2.11464	Sterimol/B2: 3.29333	Sterimol/B3: 4.6003
Sterimol/B4: 8.67437	Sterimol/L: 15.2382

Surface and Volume Properties
Accessible surface: 564.315	Positive charged surface: 403.21	Negative charged surface: 155.577	Volume: 312.875
Hydrophobic surface: 469.598	Hydrophilic surface: 94.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00075049
ASINEX-ZINC00101568