MMsINC Database Search


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MMsINC code: MMs00892443

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1ccc(OC)cc1-n1c2c(nc1)cc(cc2)C(=O)NCCCOCC

InChI:

InChI=1/C21H25N3O4/c1-4-28-11-5-10-22-21(25)15-6-8-18-17(12-15)23-14-24(18)19-13-16(26-2)7-9-20(19)27-3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.44096	SlogP: 3.1991	Reactive groups: 0

Topological Properties
Globularity: 0.056844	Sterimol/B1: 2.06605	Sterimol/B2: 4.19992	Sterimol/B3: 5.7626
Sterimol/B4: 7.93561	Sterimol/L: 21.9246

Surface and Volume Properties
Accessible surface: 711.934	Positive charged surface: 537.829	Negative charged surface: 174.106	Volume: 375.375
Hydrophobic surface: 597.009	Hydrophilic surface: 114.925

Pharmacophoric Properties
Hydrogen bond donors: 1	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.