MMsINC Database Search


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MMsINC code: MMs02679573

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

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

InChI:

InChI=1/C18H19N3O3/c1-23-15-8-7-11(10-16(15)24-2)9-12(17(19)22)18-20-13-5-3-4-6-14(13)21-18/h3-8,10,12H,9H2,1-2H3,(H2,19,22)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0311 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.75468	SlogP: 2.39167	Reactive groups: 0

Topological Properties
Globularity: 0.129718	Sterimol/B1: 2.22174	Sterimol/B2: 3.16249	Sterimol/B3: 4.18783
Sterimol/B4: 10.0063	Sterimol/L: 14.0859

Surface and Volume Properties
Accessible surface: 576.461	Positive charged surface: 407.621	Negative charged surface: 168.84	Volume: 309.375
Hydrophobic surface: 436.143	Hydrophilic surface: 140.318

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.