MMsINC Database Search


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MMsINC code: MMs01755255

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)C(C)C

InChI:

InChI=1/C18H17N3O/c1-12(2)18(22)20-14-7-5-6-13(10-14)17-11-19-15-8-3-4-9-16(15)21-17/h3-12H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.1 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.69225	SlogP: 3.8913	Reactive groups: 0

Topological Properties
Globularity: 0.0333587	Sterimol/B1: 2.54887	Sterimol/B2: 2.82023	Sterimol/B3: 4.18984
Sterimol/B4: 8.88463	Sterimol/L: 14.9671

Surface and Volume Properties
Accessible surface: 544.38	Positive charged surface: 337.349	Negative charged surface: 202.315	Volume: 291
Hydrophobic surface: 431.492	Hydrophilic surface: 112.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.