MMsINC Database Search


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MMsINC code: MMs00177084

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C23H21N3O4/c1-28-19-12-16(13-20(29-2)22(19)30-3)23(27)24-17-9-7-15(8-10-17)18-14-26-11-5-4-6-21(26)25-18/h4-14H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.422 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.13203	SlogP: 4.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0169055	Sterimol/B1: 2.2703	Sterimol/B2: 2.39099	Sterimol/B3: 4.046
Sterimol/B4: 9.44541	Sterimol/L: 22.1466

Surface and Volume Properties
Accessible surface: 701.72	Positive charged surface: 480.223	Negative charged surface: 221.497	Volume: 383.25
Hydrophobic surface: 617.608	Hydrophilic surface: 84.112

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.