MMsINC Database Search


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MMsINC code: MMs01018037

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C(NCc1ncccc1)CCCC(=O)n1ncc2cc(ccc12)C

InChI:

InChI=1/C19H20N4O2/c1-14-8-9-17-15(11-14)12-22-23(17)19(25)7-4-6-18(24)21-13-16-5-2-3-10-20-16/h2-3,5,8-12H,4,6-7,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0802 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.2237	SlogP: 3.13302	Reactive groups: 0

Topological Properties
Globularity: 0.0174127	Sterimol/B1: 3.31557	Sterimol/B2: 3.48004	Sterimol/B3: 3.71663
Sterimol/B4: 5.46936	Sterimol/L: 22.0853

Surface and Volume Properties
Accessible surface: 639.41	Positive charged surface: 428.154	Negative charged surface: 205.628	Volume: 330.25
Hydrophobic surface: 532.643	Hydrophilic surface: 106.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.