MMsINC Database Search


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MMsINC code: MMs02633145

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncnc2c1cccc2

InChI:

InChI=1/C19H20N4O/c1-24-18-9-5-4-8-17(18)22-10-12-23(13-11-22)19-15-6-2-3-7-16(15)20-14-21-19/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.089 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.29406	SlogP: 2.965	Reactive groups: 0

Topological Properties
Globularity: 0.0446044	Sterimol/B1: 2.98231	Sterimol/B2: 3.51772	Sterimol/B3: 3.64336
Sterimol/B4: 7.4056	Sterimol/L: 16.314

Surface and Volume Properties
Accessible surface: 577.896	Positive charged surface: 422.408	Negative charged surface: 151.029	Volume: 316.75
Hydrophobic surface: 493.681	Hydrophilic surface: 84.215

Pharmacophoric Properties
Hydrogen bond donors: 0	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.