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MMsINC code: MMs02049753

Type: Neutral
Formula: C₁₉H₂₅N₇O

SMILES:

OCCNc1nc(nc2n(ncc12)C)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H25N7O/c1-24-18-16(13-21-24)17(20-7-12-27)22-19(23-18)26-10-8-25(9-11-26)14-15-5-3-2-4-6-15/h2-6,13,27H,7-12,14H2,1H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.581 kcal/mol

Physical Properties
Molecular Weight: 367.457 g/mol	logS: -3.47793	SlogP: 1.7153	Reactive groups: 0

Topological Properties
Globularity: 0.0768659	Sterimol/B1: 2.19081	Sterimol/B2: 3.94658	Sterimol/B3: 4.29298
Sterimol/B4: 10.785	Sterimol/L: 16.3247

Surface and Volume Properties
Accessible surface: 661.01	Positive charged surface: 527.255	Negative charged surface: 128.195	Volume: 359.5
Hydrophobic surface: 531.069	Hydrophilic surface: 129.941

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02049754
IFLAB-ZINC04374988