MMsINC Database Search


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MMsINC code: MMs00924253

Type: Neutral
Formula: C₂₃H₂₇N₃O₅

SMILES:

O1CCOC12CCN(CC2)C(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CCOC

InChI:

InChI=1/C23H27N3O5/c1-24-18-6-4-3-5-16(18)19-17(15-26(11-12-29-2)22(28)20(19)24)21(27)25-9-7-23(8-10-25)30-13-14-31-23/h3-6,15H,7-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7208 kcal/mol

Physical Properties
Molecular Weight: 425.485 g/mol	logS: -3.41809	SlogP: 2.3461	Reactive groups: 0

Topological Properties
Globularity: 0.123867	Sterimol/B1: 3.07412	Sterimol/B2: 5.31047	Sterimol/B3: 6.00356
Sterimol/B4: 7.28067	Sterimol/L: 15.9795

Surface and Volume Properties
Accessible surface: 651.532	Positive charged surface: 497.385	Negative charged surface: 149.084	Volume: 402.875
Hydrophobic surface: 581.986	Hydrophilic surface: 69.546

Pharmacophoric Properties
Hydrogen bond donors: 0	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.