MMsINC Database Search


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MMsINC code: MMs03343228

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

OC(=O)C(Nc1nc(nc2c1cccc2)CCN(C)C)CC

InChI:

InChI=1/C16H22N4O2/c1-4-12(16(21)22)18-15-11-7-5-6-8-13(11)17-14(19-15)9-10-20(2)3/h5-8,12H,4,9-10H2,1-3H3,(H,21,22)(H,17,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.108 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -2.5317	SlogP: 2.00897	Reactive groups: 0

Topological Properties
Globularity: 0.0935236	Sterimol/B1: 2.39491	Sterimol/B2: 3.67631	Sterimol/B3: 4.426
Sterimol/B4: 9.03796	Sterimol/L: 13.8014

Surface and Volume Properties
Accessible surface: 551.377	Positive charged surface: 399.736	Negative charged surface: 146.901	Volume: 300
Hydrophobic surface: 415.511	Hydrophilic surface: 135.866

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.