MMsINC Database Search


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MMsINC code: MMs02728267

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O(C)c1cc2c(cc1OC)c1c(nc2-c2cc(OC)ccc2)n(nc1)-c1ccccc1

InChI:

InChI=1/C25H21N3O3/c1-29-18-11-7-8-16(12-18)24-20-14-23(31-3)22(30-2)13-19(20)21-15-26-28(25(21)27-24)17-9-5-4-6-10-17/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.095 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -7.78859	SlogP: 5.2665	Reactive groups: 0

Topological Properties
Globularity: 0.0473977	Sterimol/B1: 2.14669	Sterimol/B2: 2.28592	Sterimol/B3: 4.41466
Sterimol/B4: 12.5857	Sterimol/L: 16.2684

Surface and Volume Properties
Accessible surface: 677.501	Positive charged surface: 461.251	Negative charged surface: 196.789	Volume: 392.125
Hydrophobic surface: 631.268	Hydrophilic surface: 46.233

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.