MMsINC Database Search


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MMsINC code: MMs02008844

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(C(=O)NCCCn1ccnc1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H20N4O2/c1-13-16(14-6-3-4-7-15(14)21(13)2)17(23)18(24)20-8-5-10-22-11-9-19-12-22/h3-4,6-7,9,11-12H,5,8,10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6524 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -2.854	SlogP: 2.69802	Reactive groups: 0

Topological Properties
Globularity: 0.029149	Sterimol/B1: 2.07206	Sterimol/B2: 3.49663	Sterimol/B3: 3.55741
Sterimol/B4: 8.5593	Sterimol/L: 18.3014

Surface and Volume Properties
Accessible surface: 608.991	Positive charged surface: 412.521	Negative charged surface: 192.535	Volume: 320
Hydrophobic surface: 497.391	Hydrophilic surface: 111.6

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.