MMsINC Database Search


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MMsINC code: MMs02307320

Type: Ionized
Formula: C₁₈H₂₂N₃O+

SMILES:

O=C(Nc1cc(ccc1)-c1ccccc1)N1CC[NH+](CC1)C

InChI:

InChI=1/C18H21N3O/c1-20-10-12-21(13-11-20)18(22)19-17-9-5-8-16(14-17)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7411 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -3.77092	SlogP: 1.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0563097	Sterimol/B1: 2.42425	Sterimol/B2: 2.81755	Sterimol/B3: 4.77562
Sterimol/B4: 6.63993	Sterimol/L: 17.7205

Surface and Volume Properties
Accessible surface: 579.397	Positive charged surface: 413.235	Negative charged surface: 161.453	Volume: 309.875
Hydrophobic surface: 495.653	Hydrophilic surface: 83.744

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

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:

MMs02307319
NCID-ZINC01671321