MMsINC Database Search


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MMsINC code: MMs02470588

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O(C)c1cc(CC2[NH+](CCc3c2cccc3)C)c(N)cc1

InChI:

InChI=1/C18H22N2O/c1-20-10-9-13-5-3-4-6-16(13)18(20)12-14-11-15(21-2)7-8-17(14)19/h3-8,11,18H,9-10,12,19H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.17 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -3.01644	SlogP: 1.72744	Reactive groups: 0

Topological Properties
Globularity: 0.107112	Sterimol/B1: 2.49635	Sterimol/B2: 3.36722	Sterimol/B3: 3.43113
Sterimol/B4: 8.72199	Sterimol/L: 13.7092

Surface and Volume Properties
Accessible surface: 528.439	Positive charged surface: 401.745	Negative charged surface: 126.694	Volume: 300.875
Hydrophobic surface: 443.998	Hydrophilic surface: 84.441

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

MMs02470587
NCID-ZINC05529578