MMsINC Database Search


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MMsINC code: MMs00872489

Type: Neutral
Formula: C₁₉H₂₃N₄O+

SMILES:

OCCCCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(c1)CCC

InChI:

InChI=1/C19H22N4O/c1-2-7-14-12-18(21-10-5-6-11-24)23-17-9-4-3-8-16(17)22-19(23)15(14)13-20/h3-4,8-9,12,24H,2,5-7,10-11H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9542 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -5.56239	SlogP: 2.91515	Reactive groups: 0

Topological Properties
Globularity: 0.033508	Sterimol/B1: 2.21532	Sterimol/B2: 2.45366	Sterimol/B3: 3.33302
Sterimol/B4: 12.1623	Sterimol/L: 16.2034

Surface and Volume Properties
Accessible surface: 614.035	Positive charged surface: 418.449	Negative charged surface: 195.586	Volume: 326.75
Hydrophobic surface: 415.45	Hydrophilic surface: 198.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

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Ions/Tautomers related molecules: no related molecules available.