MMsINC Database Search


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MMsINC code: MMs00063605

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4063 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.71266	SlogP: 2.55257	Reactive groups: 0

Topological Properties
Globularity: 0.0203667	Sterimol/B1: 2.0558	Sterimol/B2: 3.10649	Sterimol/B3: 3.50719
Sterimol/B4: 7.51897	Sterimol/L: 19.8451

Surface and Volume Properties
Accessible surface: 608.556	Positive charged surface: 431.897	Negative charged surface: 176.659	Volume: 312.875
Hydrophobic surface: 505.149	Hydrophilic surface: 103.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.