MMsINC Database Search


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MMsINC code: MMs03074583

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(NCCn1c2c(c3c1nc(cc3C)C)cccc2)c1cccnc1

InChI:

InChI=1/C21H20N4O/c1-14-12-15(2)24-20-19(14)17-7-3-4-8-18(17)25(20)11-10-23-21(26)16-6-5-9-22-13-16/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0251 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.33659	SlogP: 3.89774	Reactive groups: 0

Topological Properties
Globularity: 0.0478553	Sterimol/B1: 3.23162	Sterimol/B2: 3.86412	Sterimol/B3: 5.79253
Sterimol/B4: 6.97106	Sterimol/L: 17.77

Surface and Volume Properties
Accessible surface: 629.612	Positive charged surface: 401.699	Negative charged surface: 215.99	Volume: 344
Hydrophobic surface: 567.696	Hydrophilic surface: 61.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.