MMsINC Database Search


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MMsINC code: MMs00970917

Type: Neutral
Formula: C₂₀H₂₅N₅O

SMILES:

O=C(NCCc1cc(ccc1)C)CCC=1C(=Nc2n(nc(n2)C)C=1C)C

InChI:

InChI=1/C20H25N5O/c1-13-6-5-7-17(12-13)10-11-21-19(26)9-8-18-14(2)22-20-23-16(4)24-25(20)15(18)3/h5-7,12H,8-11H2,1-4H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5094 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -3.91128	SlogP: 3.37101	Reactive groups: 0

Topological Properties
Globularity: 0.0264734	Sterimol/B1: 3.43908	Sterimol/B2: 3.51859	Sterimol/B3: 3.87963
Sterimol/B4: 6.04065	Sterimol/L: 21.4543

Surface and Volume Properties
Accessible surface: 670.875	Positive charged surface: 425.191	Negative charged surface: 245.684	Volume: 356.875
Hydrophobic surface: 541.726	Hydrophilic surface: 129.149

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.