MMsINC Database Search


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MMsINC code: MMs01531961

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)C(CC)c1ccccc1

InChI:

InChI=1/C20H23N5O/c1-5-17(16-9-7-6-8-10-16)19(26)23-18-12-15(4)24-25(18)20-21-13(2)11-14(3)22-20/h6-12,17H,5H2,1-4H3,(H,23,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.755 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -5.04327	SlogP: 3.71986	Reactive groups: 0

Topological Properties
Globularity: 0.0486614	Sterimol/B1: 2.43252	Sterimol/B2: 2.71267	Sterimol/B3: 4.49274
Sterimol/B4: 9.87051	Sterimol/L: 17.4168

Surface and Volume Properties
Accessible surface: 635.765	Positive charged surface: 393.602	Negative charged surface: 242.163	Volume: 351.5
Hydrophobic surface: 557.291	Hydrophilic surface: 78.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.