MMsINC Database Search


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MMsINC code: MMs00911053

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCc1ncccc1)cccc2

InChI:

InChI=1/C19H20N4O2/c24-18(21-13-15-5-3-4-10-20-15)14-8-11-23(12-9-14)19-22-16-6-1-2-7-17(16)25-19/h1-7,10,14H,8-9,11-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4941 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.68815	SlogP: 3.022	Reactive groups: 0

Topological Properties
Globularity: 0.0370186	Sterimol/B1: 2.67276	Sterimol/B2: 3.35893	Sterimol/B3: 4.13519
Sterimol/B4: 6.30969	Sterimol/L: 19.5831

Surface and Volume Properties
Accessible surface: 618.864	Positive charged surface: 424.019	Negative charged surface: 194.845	Volume: 324.25
Hydrophobic surface: 512.831	Hydrophilic surface: 106.033

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.