MMsINC Database Search


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MMsINC code: MMs01824204

Type: Neutral
Formula: C₁₈H₂₁N₄O+

SMILES:

OCCCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(C)c1CC

InChI:

InChI=1/C18H20N4O/c1-3-13-12(2)14(11-19)18-21-15-7-4-5-8-16(15)22(18)17(13)20-9-6-10-23/h4-5,7-8,23H,3,6,9-10H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.373 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -5.00587	SlogP: 2.44337	Reactive groups: 0

Topological Properties
Globularity: 0.231981	Sterimol/B1: 2.20242	Sterimol/B2: 5.00956	Sterimol/B3: 6.12151
Sterimol/B4: 7.1283	Sterimol/L: 12.7292

Surface and Volume Properties
Accessible surface: 544.198	Positive charged surface: 361.197	Negative charged surface: 183.001	Volume: 309.25
Hydrophobic surface: 345.968	Hydrophilic surface: 198.23

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.