MMsINC Database Search


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MMsINC code: MMs00498455

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O1C(N2CCN(CC2)c2ncccc2)c2c(cccc2)C1=O

InChI:

InChI=1/C17H17N3O2/c21-17-14-6-2-1-5-13(14)16(22-17)20-11-9-19(10-12-20)15-7-3-4-8-18-15/h1-8,16H,9-12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.215 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.59134	SlogP: 2.1683	Reactive groups: 0

Topological Properties
Globularity: 0.108465	Sterimol/B1: 2.42502	Sterimol/B2: 2.74184	Sterimol/B3: 5.64067
Sterimol/B4: 6.41777	Sterimol/L: 15.6113

Surface and Volume Properties
Accessible surface: 523.284	Positive charged surface: 349.506	Negative charged surface: 173.778	Volume: 282
Hydrophobic surface: 438.162	Hydrophilic surface: 85.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.