MMsINC Database Search


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MMsINC code: MMs01708204

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(c1ncccc1C(=O)Nc1n(ncc1)C(C)C)c1ccccc1

InChI:

InChI=1/C18H18N4O2/c1-13(2)22-16(10-12-20-22)21-17(23)15-9-6-11-19-18(15)24-14-7-4-3-5-8-14/h3-13H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2653 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.48643	SlogP: 3.9991	Reactive groups: 0

Topological Properties
Globularity: 0.053127	Sterimol/B1: 2.35979	Sterimol/B2: 4.87349	Sterimol/B3: 5.58666
Sterimol/B4: 5.85382	Sterimol/L: 16.866

Surface and Volume Properties
Accessible surface: 597.754	Positive charged surface: 388.639	Negative charged surface: 209.115	Volume: 314.5
Hydrophobic surface: 510.939	Hydrophilic surface: 86.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.