MMsINC Database Search


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MMsINC code: MMs01134427

Type: Neutral
Formula: C₂₃H₂₇N₃O₄

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCC(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C23H27N3O4/c1-15(2)14-24-23(27)21-13-20(19-11-10-18(29-4)12-22(19)30-5)25-26(21)16-6-8-17(28-3)9-7-16/h6-13,15H,14H2,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.045 kcal/mol

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -5.11491	SlogP: 3.9509	Reactive groups: 0

Topological Properties
Globularity: 0.031593	Sterimol/B1: 2.42667	Sterimol/B2: 2.86069	Sterimol/B3: 3.96654
Sterimol/B4: 11.9641	Sterimol/L: 18.1062

Surface and Volume Properties
Accessible surface: 730.015	Positive charged surface: 535.207	Negative charged surface: 194.808	Volume: 405.25
Hydrophobic surface: 619.507	Hydrophilic surface: 110.508

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.