MMsINC Database Search


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MMsINC code: MMs02083732

Type: Neutral
Formula: C₂₀H₂₅N₅O₅

SMILES:

O(C)c1ccc(OC)cc1N1CCCn2c3c(nc12)N(C)C(=O)N(CCOC)C3=O

InChI:

InChI=1/C20H25N5O5/c1-22-17-16(18(26)25(20(22)27)10-11-28-2)24-9-5-8-23(19(24)21-17)14-12-13(29-3)6-7-15(14)30-4/h6-7,12H,5,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4792 kcal/mol

Physical Properties
Molecular Weight: 415.45 g/mol	logS: -3.63535	SlogP: 2.3669	Reactive groups: 0

Topological Properties
Globularity: 0.122088	Sterimol/B1: 3.00851	Sterimol/B2: 3.02047	Sterimol/B3: 5.88878
Sterimol/B4: 8.1933	Sterimol/L: 17.5961

Surface and Volume Properties
Accessible surface: 690.095	Positive charged surface: 586.932	Negative charged surface: 103.163	Volume: 383.25
Hydrophobic surface: 596.932	Hydrophilic surface: 93.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.