MMsINC Database Search


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MMsINC code: MMs02505392

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

[O-][N+](CCCNc1c2c(nc3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C18H21N3O/c1-21(2,22)13-7-12-19-18-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)18/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.969 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.04951	SlogP: 3.7642	Reactive groups: 0

Topological Properties
Globularity: 0.0580378	Sterimol/B1: 2.29739	Sterimol/B2: 4.26593	Sterimol/B3: 5.45879
Sterimol/B4: 6.65713	Sterimol/L: 14.8339

Surface and Volume Properties
Accessible surface: 551.813	Positive charged surface: 366.048	Negative charged surface: 177.431	Volume: 302.625
Hydrophobic surface: 481.922	Hydrophilic surface: 69.891

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