MMsINC Database Search


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MMsINC code: MMs02818697

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1n(cnc1)C(C)c1ccccc1

InChI:

InChI=1/C16H19N3O2/c1-13(14-5-3-2-4-6-14)19-12-17-11-15(19)16(20)18-7-9-21-10-8-18/h2-6,11-13H,7-10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1426 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.46276	SlogP: 2.0603	Reactive groups: 0

Topological Properties
Globularity: 0.108877	Sterimol/B1: 2.19752	Sterimol/B2: 3.36083	Sterimol/B3: 5.6505
Sterimol/B4: 5.70625	Sterimol/L: 14.5592

Surface and Volume Properties
Accessible surface: 508.607	Positive charged surface: 365.119	Negative charged surface: 143.488	Volume: 279.625
Hydrophobic surface: 433.359	Hydrophilic surface: 75.248

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.