MMsINC Database Search


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MMsINC code: MMs00093207

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cccnc1NCc1ccccc1

InChI:

InChI=1/C17H19N3O2/c21-17(20-9-11-22-12-10-20)15-7-4-8-18-16(15)19-13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6153 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.33398	SlogP: 2.4325	Reactive groups: 0

Topological Properties
Globularity: 0.127141	Sterimol/B1: 3.65568	Sterimol/B2: 3.84887	Sterimol/B3: 4.24647
Sterimol/B4: 7.80124	Sterimol/L: 13.3329

Surface and Volume Properties
Accessible surface: 553.206	Positive charged surface: 395.639	Negative charged surface: 157.567	Volume: 291.75
Hydrophobic surface: 493.117	Hydrophilic surface: 60.089

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.