MMsINC Database Search


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MMsINC code: MMs01165892

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(CCNC(=O)CCN(C(=O)c1nccnc1)Cc1ccccc1)C

InChI:

InChI=1/C18H22N4O3/c1-25-12-10-21-17(23)7-11-22(14-15-5-3-2-4-6-15)18(24)16-13-19-8-9-20-16/h2-6,8-9,13H,7,10-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.633 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -1.02669	SlogP: 1.5381	Reactive groups: 0

Topological Properties
Globularity: 0.0677754	Sterimol/B1: 3.006	Sterimol/B2: 4.17799	Sterimol/B3: 4.52723
Sterimol/B4: 6.81826	Sterimol/L: 17.7166

Surface and Volume Properties
Accessible surface: 616.585	Positive charged surface: 471.072	Negative charged surface: 145.513	Volume: 335.125
Hydrophobic surface: 519.557	Hydrophilic surface: 97.028

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.