MMsINC Database Search


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MMsINC code: MMs01022738

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C17H17N3O2/c1-12-5-4-8-15(18-12)19-16(21)11-20-14-7-3-2-6-13(14)9-10-17(20)22/h2-8H,9-11H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0205 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.90971	SlogP: 2.30789	Reactive groups: 0

Topological Properties
Globularity: 0.178328	Sterimol/B1: 2.0154	Sterimol/B2: 3.8789	Sterimol/B3: 5.76523
Sterimol/B4: 6.56995	Sterimol/L: 13.9863

Surface and Volume Properties
Accessible surface: 540.144	Positive charged surface: 337.467	Negative charged surface: 202.677	Volume: 286.25
Hydrophobic surface: 452.585	Hydrophilic surface: 87.559

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.