MMsINC Database Search


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MMsINC code: MMs02524980

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O1CC(=O)N(c2c1cccc2)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C17H17N3O3/c21-16(19-11-13-4-3-8-18-10-13)7-9-20-14-5-1-2-6-15(14)23-12-17(20)22/h1-6,8,10H,7,9,11-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4599 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.24445	SlogP: 1.7799	Reactive groups: 0

Topological Properties
Globularity: 0.0719941	Sterimol/B1: 2.43326	Sterimol/B2: 3.64215	Sterimol/B3: 3.94815
Sterimol/B4: 7.34635	Sterimol/L: 16.4005

Surface and Volume Properties
Accessible surface: 564.577	Positive charged surface: 378.333	Negative charged surface: 186.244	Volume: 293.125
Hydrophobic surface: 450.962	Hydrophilic surface: 113.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.