MMsINC Database Search


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MMsINC code: MMs00275808

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3788 kcal/mol

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

Topological Properties
Globularity: 0.01864	Sterimol/B1: 2.35252	Sterimol/B2: 2.80751	Sterimol/B3: 3.65106
Sterimol/B4: 6.94422	Sterimol/L: 19.7548

Surface and Volume Properties
Accessible surface: 616.725	Positive charged surface: 432.278	Negative charged surface: 184.447	Volume: 313.25
Hydrophobic surface: 509.675	Hydrophilic surface: 107.05

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.