MMsINC Database Search


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MMsINC code: MMs00601357

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

Oc1ccccc1C(Nc1nc2c(n1CC)cccc2)C

InChI:

InChI=1/C17H19N3O/c1-3-20-15-10-6-5-9-14(15)19-17(20)18-12(2)13-8-4-7-11-16(13)21/h4-12,21H,3H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6813 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.15716	SlogP: 4.2968	Reactive groups: 0

Topological Properties
Globularity: 0.0757738	Sterimol/B1: 2.56182	Sterimol/B2: 3.11384	Sterimol/B3: 3.81558
Sterimol/B4: 7.7489	Sterimol/L: 15.5953

Surface and Volume Properties
Accessible surface: 536.986	Positive charged surface: 329.998	Negative charged surface: 206.987	Volume: 285.375
Hydrophobic surface: 429.601	Hydrophilic surface: 107.385

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

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Ions/Tautomers related molecules: no related molecules available.