MMsINC Database Search


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MMsINC code: MMs03426877

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

O(CCC(C)C)c1ccc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C17H24N4O2/c1-11(2)6-7-23-14-5-4-12(9-15(14)22-3)8-13-10-20-17(19)21-16(13)18/h4-5,9-11H,6-8H2,1-3H3,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7863 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -4.10561	SlogP: 2.66527	Reactive groups: 0

Topological Properties
Globularity: 0.0846532	Sterimol/B1: 3.20837	Sterimol/B2: 3.5265	Sterimol/B3: 5.04636
Sterimol/B4: 7.25988	Sterimol/L: 17.1107

Surface and Volume Properties
Accessible surface: 596.29	Positive charged surface: 460.492	Negative charged surface: 135.799	Volume: 319.5
Hydrophobic surface: 383.841	Hydrophilic surface: 212.449

Pharmacophoric Properties
Hydrogen bond donors: 2	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.