MMsINC Database Search


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MMsINC code: MMs01798587

Type: Neutral
Formula: C₁₉H₂₂N₆O

SMILES:

O=C1N(CCC1)CCCNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C19H22N6O/c1-14-5-2-6-15(11-14)25-19-16(12-23-25)18(21-13-22-19)20-8-4-10-24-9-3-7-17(24)26/h2,5-6,11-13H,3-4,7-10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8736 kcal/mol

Physical Properties
Molecular Weight: 350.426 g/mol	logS: -4.13535	SlogP: 2.54832	Reactive groups: 0

Topological Properties
Globularity: 0.0223305	Sterimol/B1: 2.43178	Sterimol/B2: 2.77046	Sterimol/B3: 4.32488
Sterimol/B4: 7.15824	Sterimol/L: 20.6896

Surface and Volume Properties
Accessible surface: 647.562	Positive charged surface: 463.144	Negative charged surface: 178.882	Volume: 343.125
Hydrophobic surface: 524.112	Hydrophilic surface: 123.45

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.