MMsINC Database Search


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MMsINC code: MMs00842721

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1c2c(N(CC(=O)NCc3ncccc3)C(=O)C1CC)cccc2

InChI:

InChI=1/C18H19N3O3/c1-2-15-18(23)21(14-8-3-4-9-16(14)24-15)12-17(22)20-11-13-7-5-6-10-19-13/h3-10,15H,2,11-12H2,1H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1901 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.04443	SlogP: 2.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0412993	Sterimol/B1: 2.51823	Sterimol/B2: 2.71426	Sterimol/B3: 3.51908
Sterimol/B4: 7.40868	Sterimol/L: 17.5655

Surface and Volume Properties
Accessible surface: 586.087	Positive charged surface: 377.171	Negative charged surface: 208.916	Volume: 312.75
Hydrophobic surface: 459.491	Hydrophilic surface: 126.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.