MMsINC Database Search


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MMsINC code: MMs01607042

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C/1\CC(CCC\1C(C)C)C

InChI:

InChI=1/C17H25N3O/c1-12(2)15-10-9-13(3)11-16(15)19-20-17(21)18-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H2,18,20,21)/b19-16+/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7763 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -4.5451	SlogP: 4.2563	Reactive groups: 0

Topological Properties
Globularity: 0.0803486	Sterimol/B1: 2.17148	Sterimol/B2: 2.3381	Sterimol/B3: 5.01756
Sterimol/B4: 7.60242	Sterimol/L: 15.7601

Surface and Volume Properties
Accessible surface: 552.502	Positive charged surface: 364.97	Negative charged surface: 187.532	Volume: 303.875
Hydrophobic surface: 444.552	Hydrophilic surface: 107.95

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

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.