MMsINC Database Search


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MMsINC code: MMs01009777

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)C1CCCN(C1)c1nccnc1

InChI:

InChI=1/C18H22N4O3/c1-24-14-5-6-15(16(10-14)25-2)21-18(23)13-4-3-9-22(12-13)17-11-19-7-8-20-17/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.228 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -1.51332	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0282648	Sterimol/B1: 2.35167	Sterimol/B2: 3.7215	Sterimol/B3: 4.37406
Sterimol/B4: 6.76726	Sterimol/L: 17.7499

Surface and Volume Properties
Accessible surface: 606.879	Positive charged surface: 502.406	Negative charged surface: 104.473	Volume: 326.75
Hydrophobic surface: 526.404	Hydrophilic surface: 80.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.