MMsINC Database Search


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MMsINC code: MMs00335074

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C(c1ccc(N2CCC(CC2)C(=O)N)cc1)c1cccnc1

InChI:

InChI=1/C18H19N3O2/c19-18(23)14-7-10-21(11-8-14)16-5-3-13(4-6-16)17(22)15-2-1-9-20-12-15/h1-6,9,12,14H,7-8,10-11H2,(H2,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.197 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -2.71438	SlogP: 2.0143	Reactive groups: 0

Topological Properties
Globularity: 0.0294711	Sterimol/B1: 2.47701	Sterimol/B2: 2.79866	Sterimol/B3: 3.16818
Sterimol/B4: 6.47807	Sterimol/L: 17.8133

Surface and Volume Properties
Accessible surface: 542.318	Positive charged surface: 372.012	Negative charged surface: 170.306	Volume: 297.375
Hydrophobic surface: 379.383	Hydrophilic surface: 162.935

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.