MMsINC Database Search


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MMsINC code: MMs00884471

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(C)c1cc2C3=NN=C(C3=CN(c2cc1OC)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H21N3O2/c1-29-22-13-19-21(14-23(22)30-2)28(15-17-9-5-3-6-10-17)16-20-24(26-27-25(19)20)18-11-7-4-8-12-18/h3-14,16H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.277 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.46641	SlogP: 5.0813	Reactive groups: 0

Topological Properties
Globularity: 0.0821236	Sterimol/B1: 2.07787	Sterimol/B2: 3.32507	Sterimol/B3: 4.49028
Sterimol/B4: 11.0639	Sterimol/L: 16.8051

Surface and Volume Properties
Accessible surface: 653.713	Positive charged surface: 410.347	Negative charged surface: 243.366	Volume: 386.5
Hydrophobic surface: 568.12	Hydrophilic surface: 85.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.