MMsINC Database Search


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MMsINC code: MMs01017118

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)C1CCN(CC1)c1nccnc1

InChI:

InChI=1/C18H22N4O3/c1-24-14-3-4-15(16(11-14)25-2)21-18(23)13-5-9-22(10-6-13)17-12-19-7-8-20-17/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.726 kcal/mol

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

Topological Properties
Globularity: 0.0444091	Sterimol/B1: 2.04962	Sterimol/B2: 3.42242	Sterimol/B3: 4.20477
Sterimol/B4: 8.18372	Sterimol/L: 19.7834

Surface and Volume Properties
Accessible surface: 611.201	Positive charged surface: 511.071	Negative charged surface: 100.13	Volume: 327.375
Hydrophobic surface: 527.81	Hydrophilic surface: 83.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.