MMsINC Database Search


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MMsINC code: MMs02609137

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccc(Nc2ncc(cn2)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H17N3O/c1-13-3-5-14(6-4-13)15-11-19-18(20-12-15)21-16-7-9-17(22-2)10-8-16/h3-12H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4436 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.46048	SlogP: 4.20422	Reactive groups: 0

Topological Properties
Globularity: 0.0127457	Sterimol/B1: 2.70884	Sterimol/B2: 2.98454	Sterimol/B3: 3.17251
Sterimol/B4: 5.40033	Sterimol/L: 18.9822

Surface and Volume Properties
Accessible surface: 552.556	Positive charged surface: 366.279	Negative charged surface: 175.44	Volume: 294
Hydrophobic surface: 492.236	Hydrophilic surface: 60.32

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.