MMsINC Database Search


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MMsINC code: MMs00886285

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCCc1nc2c(n1CC)cccc2

InChI:

InChI=1/C21H25N3O3/c1-4-24-17-9-6-5-8-16(17)23-20(24)10-7-13-22-21(25)15-11-12-18(26-2)19(14-15)27-3/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3067 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.13565	SlogP: 3.70237	Reactive groups: 0

Topological Properties
Globularity: 0.0609611	Sterimol/B1: 2.52314	Sterimol/B2: 4.50214	Sterimol/B3: 5.27308
Sterimol/B4: 7.13276	Sterimol/L: 19.7168

Surface and Volume Properties
Accessible surface: 678.853	Positive charged surface: 484.655	Negative charged surface: 194.197	Volume: 365.75
Hydrophobic surface: 572.611	Hydrophilic surface: 106.242

Pharmacophoric Properties
Hydrogen bond donors: 1	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.