MMsINC Database Search


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MMsINC code: MMs02046153

Type: Neutral
Formula: C₁₉H₂₂N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1cc(ccc1)C)C1CCCCC1

InChI:

InChI=1/C19H22N6O/c1-13-6-5-9-15(10-13)25-18-16(11-22-25)17(20-12-21-18)23-24-19(26)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,24,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2921 kcal/mol

Physical Properties
Molecular Weight: 350.426 g/mol	logS: -5.59191	SlogP: 3.14732	Reactive groups: 0

Topological Properties
Globularity: 0.0242464	Sterimol/B1: 2.54707	Sterimol/B2: 2.86153	Sterimol/B3: 4.11476
Sterimol/B4: 6.02014	Sterimol/L: 20.5648

Surface and Volume Properties
Accessible surface: 633.843	Positive charged surface: 437.612	Negative charged surface: 190.695	Volume: 338.875
Hydrophobic surface: 509.112	Hydrophilic surface: 124.731

Pharmacophoric Properties
Hydrogen bond donors: 2	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.