MMsINC Database Search


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MMsINC code: MMs01178165

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(N(Cc1nccn1C)C(C)C)c1c2c(ncc1)cccc2

InChI:

InChI=1/C18H20N4O/c1-13(2)22(12-17-20-10-11-21(17)3)18(23)15-8-9-19-16-7-5-4-6-14(15)16/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9332 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -2.76593	SlogP: 3.6447	Reactive groups: 0

Topological Properties
Globularity: 0.290605	Sterimol/B1: 1.969	Sterimol/B2: 4.2982	Sterimol/B3: 5.44962
Sterimol/B4: 8.61043	Sterimol/L: 12.6524

Surface and Volume Properties
Accessible surface: 519.918	Positive charged surface: 367.866	Negative charged surface: 149.422	Volume: 308.25
Hydrophobic surface: 423.203	Hydrophilic surface: 96.715

Pharmacophoric Properties
Hydrogen bond donors: 0	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.