MMsINC Database Search


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MMsINC code: MMs02390385

Type: Ionized
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O=C1N(CC[NH+](CC)CC)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H20N2O2/c1-3-19(4-2)11-12-20-17(21)14-9-5-7-13-8-6-10-15(16(13)14)18(20)22/h5-10H,3-4,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0285 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -4.34053	SlogP: 1.3605	Reactive groups: 0

Topological Properties
Globularity: 0.04725	Sterimol/B1: 2.52712	Sterimol/B2: 2.8672	Sterimol/B3: 4.07122
Sterimol/B4: 7.14526	Sterimol/L: 15.1747

Surface and Volume Properties
Accessible surface: 543.798	Positive charged surface: 346.93	Negative charged surface: 186.51	Volume: 302.625
Hydrophobic surface: 429.535	Hydrophilic surface: 114.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02390384
NCID-ZINC04536555