MMsINC Database Search


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MMsINC code: MMs01836618

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

o1c2c(ncnc2NCCO)c2c3c(CCCC3)c(nc12)CC(C)C

InChI:

InChI=1/C19H24N4O2/c1-11(2)9-14-12-5-3-4-6-13(12)15-16-17(25-19(15)23-14)18(20-7-8-24)22-10-21-16/h10-11,24H,3-9H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8708 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -6.06848	SlogP: 3.25241	Reactive groups: 0

Topological Properties
Globularity: 0.039491	Sterimol/B1: 2.28465	Sterimol/B2: 3.18912	Sterimol/B3: 3.57976
Sterimol/B4: 9.07767	Sterimol/L: 16.453

Surface and Volume Properties
Accessible surface: 596.189	Positive charged surface: 468.958	Negative charged surface: 121.27	Volume: 330.25
Hydrophobic surface: 391.425	Hydrophilic surface: 204.764

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.