MMsINC Database Search


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MMsINC code: MMs00115908

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](CCO)C

InChI:

InChI=1/C18H22N2O2/c1-19(10-11-21)12-14(22)13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,21-22H,10-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3781 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -2.88389	SlogP: 0.9288	Reactive groups: 0

Topological Properties
Globularity: 0.148862	Sterimol/B1: 2.93029	Sterimol/B2: 5.05335	Sterimol/B3: 5.45988
Sterimol/B4: 6.91148	Sterimol/L: 13.308

Surface and Volume Properties
Accessible surface: 552.441	Positive charged surface: 387.593	Negative charged surface: 154.874	Volume: 311
Hydrophobic surface: 465.058	Hydrophilic surface: 87.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00115907
ASINEX-ZINC00310200