MMsINC Database Search


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MMsINC code: MMs02590892

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O=C1NN=C(C(=C1C(=O)Nc1ccccc1CC)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.438 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -7.18291	SlogP: 4.17537	Reactive groups: 0

Topological Properties
Globularity: 0.0519987	Sterimol/B1: 2.98908	Sterimol/B2: 3.26464	Sterimol/B3: 4.32661
Sterimol/B4: 8.27297	Sterimol/L: 17.1051

Surface and Volume Properties
Accessible surface: 645.932	Positive charged surface: 388.978	Negative charged surface: 256.954	Volume: 385.5
Hydrophobic surface: 533.016	Hydrophilic surface: 112.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.