MMsINC Database Search


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MMsINC code: MMs00631749

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O(CC)c1cc2c(nc(nc2C)Nc2nc(c3CCCCc3n2)C)cc1

InChI:

InChI=1/C20H23N5O/c1-4-26-14-9-10-18-16(11-14)13(3)22-20(24-18)25-19-21-12(2)15-7-5-6-8-17(15)23-19/h9-11H,4-8H2,1-3H3,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5392 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -5.95426	SlogP: 4.05768	Reactive groups: 0

Topological Properties
Globularity: 0.0129058	Sterimol/B1: 2.54654	Sterimol/B2: 2.94049	Sterimol/B3: 2.97101
Sterimol/B4: 8.34345	Sterimol/L: 18.8852

Surface and Volume Properties
Accessible surface: 619.955	Positive charged surface: 442.495	Negative charged surface: 171.925	Volume: 344.875
Hydrophobic surface: 503.265	Hydrophilic surface: 116.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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.