MMsINC Database Search


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MMsINC code: MMs00132701

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(Nc1c(cccc1CC)CC)Cn1nnc2c1cccc2

InChI:

InChI=1/C18H20N4O/c1-3-13-8-7-9-14(4-2)18(13)19-17(23)12-22-16-11-6-5-10-15(16)20-21-22/h5-11H,3-4,12H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1302 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -4.39848	SlogP: 3.46114	Reactive groups: 0

Topological Properties
Globularity: 0.0897804	Sterimol/B1: 2.32539	Sterimol/B2: 2.57149	Sterimol/B3: 4.34025
Sterimol/B4: 8.231	Sterimol/L: 14.7064

Surface and Volume Properties
Accessible surface: 558.19	Positive charged surface: 321.807	Negative charged surface: 236.382	Volume: 308.625
Hydrophobic surface: 430.364	Hydrophilic surface: 127.826

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.