MMsINC Database Search


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MMsINC code: MMs00965088

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NCCCOC

InChI:

InChI=1/C21H23N3O3/c1-26-13-7-12-22-21(25)16-14-20(23-17-9-4-3-8-15(16)17)24-18-10-5-6-11-19(18)27-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.117 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.44592	SlogP: 3.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0245971	Sterimol/B1: 3.14699	Sterimol/B2: 3.50182	Sterimol/B3: 4.2334
Sterimol/B4: 9.68473	Sterimol/L: 19.1452

Surface and Volume Properties
Accessible surface: 676.945	Positive charged surface: 488.356	Negative charged surface: 182.645	Volume: 357.125
Hydrophobic surface: 592.244	Hydrophilic surface: 84.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.