MMsINC Database Search


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MMsINC code: MMs00132403

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)C1CCCCC1)c1nccnc1

InChI:

InChI=1/C17H19N3O/c21-17(16-12-18-10-11-19-16)20-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8526 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.93949	SlogP: 3.7766	Reactive groups: 0

Topological Properties
Globularity: 0.0406238	Sterimol/B1: 2.37677	Sterimol/B2: 2.94847	Sterimol/B3: 4.15573
Sterimol/B4: 5.68423	Sterimol/L: 18.2201

Surface and Volume Properties
Accessible surface: 529.581	Positive charged surface: 400.696	Negative charged surface: 128.885	Volume: 280.125
Hydrophobic surface: 453.965	Hydrophilic surface: 75.616

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.