MMsINC Database Search


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MMsINC code: MMs00970916

Type: Neutral
Formula: C₂₀H₂₅N₅O

SMILES:

O=C(NCCCc1ccccc1)CCC=1C(=Nc2n(nc(n2)C)C=1C)C

InChI:

InChI=1/C20H25N5O/c1-14-18(15(2)25-20(22-14)23-16(3)24-25)11-12-19(26)21-13-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-13H2,1-3H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.017 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -3.63913	SlogP: 3.45269	Reactive groups: 0

Topological Properties
Globularity: 0.0510507	Sterimol/B1: 2.30608	Sterimol/B2: 3.00484	Sterimol/B3: 4.81138
Sterimol/B4: 7.45763	Sterimol/L: 21.5438

Surface and Volume Properties
Accessible surface: 675.649	Positive charged surface: 426.944	Negative charged surface: 248.705	Volume: 355.75
Hydrophobic surface: 548.384	Hydrophilic surface: 127.265

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.