MMsINC Database Search


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MMsINC code: MMs01990180

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)CCC#N

InChI:

InChI=1/C15H17N3O3/c16-6-3-7-17-8-10-18(11-9-17)14(19)12-4-1-2-5-13(12)15(20)21/h1-2,4-5H,3,7-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6242 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -1.70044	SlogP: 1.05628	Reactive groups: 0

Topological Properties
Globularity: 0.152924	Sterimol/B1: 2.47929	Sterimol/B2: 3.53893	Sterimol/B3: 4.64413
Sterimol/B4: 6.5464	Sterimol/L: 14.8812

Surface and Volume Properties
Accessible surface: 517.596	Positive charged surface: 352.078	Negative charged surface: 165.518	Volume: 271.25
Hydrophobic surface: 331.024	Hydrophilic surface: 186.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.