MMsINC Database Search


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MMsINC code: MMs02654460

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H19N3O2/c24-20(16-11-5-2-6-12-16)23-14-8-7-13-17(23)19-21-18(22-25-19)15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.66 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.74592	SlogP: 4.1995	Reactive groups: 0

Topological Properties
Globularity: 0.0882699	Sterimol/B1: 3.52527	Sterimol/B2: 4.13162	Sterimol/B3: 5.09331
Sterimol/B4: 6.7138	Sterimol/L: 15.6925

Surface and Volume Properties
Accessible surface: 576.698	Positive charged surface: 346.833	Negative charged surface: 229.864	Volume: 319.875
Hydrophobic surface: 524.692	Hydrophilic surface: 52.006

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.