MMsINC Database Search


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MMsINC code: MMs01140804

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

o1nc(nc1-c1cc(ccc1)C)CC(=O)N1CC(N(CC1)C(=O)CC)C

InChI:

InChI=1/C19H24N4O3/c1-4-17(24)23-9-8-22(12-14(23)3)18(25)11-16-20-19(26-21-16)15-7-5-6-13(2)10-15/h5-7,10,14H,4,8-9,11-12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8651 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -4.51102	SlogP: 2.05679	Reactive groups: 0

Topological Properties
Globularity: 0.0446596	Sterimol/B1: 2.65486	Sterimol/B2: 4.27832	Sterimol/B3: 4.36703
Sterimol/B4: 4.73656	Sterimol/L: 20.7462

Surface and Volume Properties
Accessible surface: 642.934	Positive charged surface: 418.035	Negative charged surface: 224.899	Volume: 345
Hydrophobic surface: 496.469	Hydrophilic surface: 146.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.