MMsINC Database Search


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MMsINC code: MMs01190508

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NCc1ncccc1)c1c(n(nc1C)-c1ccccc1)CC

InChI:

InChI=1/C19H20N4O/c1-3-17-18(19(24)21-13-15-9-7-8-12-20-15)14(2)22-23(17)16-10-5-4-6-11-16/h4-12H,3,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3379 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.17615	SlogP: 3.33449	Reactive groups: 0

Topological Properties
Globularity: 0.108703	Sterimol/B1: 2.49184	Sterimol/B2: 4.13808	Sterimol/B3: 4.42822
Sterimol/B4: 7.91446	Sterimol/L: 16.7344

Surface and Volume Properties
Accessible surface: 593.244	Positive charged surface: 369.156	Negative charged surface: 224.088	Volume: 324
Hydrophobic surface: 507.138	Hydrophilic surface: 86.106

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.