MMsINC Database Search


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MMsINC code: MMs00713960

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O3/c1-11(17-20-13-6-4-5-7-14(13)21-17)19-18(22)12-8-9-15(23-2)16(10-12)24-3/h4-11H,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1716 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.9784	SlogP: 3.1666	Reactive groups: 0

Topological Properties
Globularity: 0.0394941	Sterimol/B1: 2.1241	Sterimol/B2: 2.25918	Sterimol/B3: 5.01372
Sterimol/B4: 7.68914	Sterimol/L: 17.4202

Surface and Volume Properties
Accessible surface: 600.822	Positive charged surface: 410.51	Negative charged surface: 190.311	Volume: 310.375
Hydrophobic surface: 490.67	Hydrophilic surface: 110.152

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