MMsINC Database Search


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MMsINC code: MMs03022416

Type: Ionized
Formula: C₂₀H₂₁N₂O+

SMILES:

O(CC[NH+](C)C)C1c2c(cccc2)C(=Cc2c1cccc2)C#N

InChI:

InChI=1/C20H20N2O/c1-22(2)11-12-23-20-18-9-4-3-7-15(18)13-16(14-21)17-8-5-6-10-19(17)20/h3-10,13,20H,11-12H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1557 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -4.13122	SlogP: 2.41018	Reactive groups: 0

Topological Properties
Globularity: 0.378077	Sterimol/B1: 4.78521	Sterimol/B2: 4.82642	Sterimol/B3: 5.06308
Sterimol/B4: 6.12571	Sterimol/L: 12.6738

Surface and Volume Properties
Accessible surface: 540.887	Positive charged surface: 363.608	Negative charged surface: 177.279	Volume: 323.875
Hydrophobic surface: 440.357	Hydrophilic surface: 100.53

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03022415
PUBCHEM-ZINC03613584