MMsINC Database Search


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MMsINC code: MMs00918409

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC(CC)C)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O/c1-3-12(2)19-18(22)14-9-5-4-8-13(14)17-20-15-10-6-7-11-16(15)21-17/h4-12H,3H2,1-2H3,(H,19,22)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6205 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.49256	SlogP: 3.7582	Reactive groups: 0

Topological Properties
Globularity: 0.110406	Sterimol/B1: 2.33686	Sterimol/B2: 3.06787	Sterimol/B3: 5.84503
Sterimol/B4: 9.1763	Sterimol/L: 13.5264

Surface and Volume Properties
Accessible surface: 538.175	Positive charged surface: 331.328	Negative charged surface: 206.847	Volume: 296
Hydrophobic surface: 451.698	Hydrophilic surface: 86.477

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