MMsINC Database Search


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MMsINC code: MMs00165172

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

O1CCOC12CCN(CC2)c1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C19H21N5O2/c1-14-3-2-4-15(11-14)24-18-16(12-22-24)17(20-13-21-18)23-7-5-19(6-8-23)25-9-10-26-19/h2-4,11-13H,5-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.684 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -4.80788	SlogP: 2.46722	Reactive groups: 0

Topological Properties
Globularity: 0.0446459	Sterimol/B1: 2.4837	Sterimol/B2: 3.25647	Sterimol/B3: 4.25327
Sterimol/B4: 6.96123	Sterimol/L: 18.6531

Surface and Volume Properties
Accessible surface: 601.62	Positive charged surface: 445.013	Negative charged surface: 151.886	Volume: 328.5
Hydrophobic surface: 512.172	Hydrophilic surface: 89.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.