MMsINC Database Search


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MMsINC code: MMs02728286

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O(C)c1cc2c(c3c([nH]nc3-c3ccccc3)nc2-c2cc(OC)ccc2)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.05 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -8.4659	SlogP: 5.4709	Reactive groups: 0

Topological Properties
Globularity: 0.0419256	Sterimol/B1: 2.15292	Sterimol/B2: 4.44037	Sterimol/B3: 5.43345
Sterimol/B4: 6.64649	Sterimol/L: 17.723

Surface and Volume Properties
Accessible surface: 644.179	Positive charged surface: 446.509	Negative charged surface: 180.446	Volume: 390.5
Hydrophobic surface: 543.318	Hydrophilic surface: 100.861

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.