MMsINC Database Search


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MMsINC code: MMs00869321

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(C(=O)c1c(c(nnc1Nc1ccccc1)-c1ccccc1)-c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.055 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -7.58164	SlogP: 5.7309	Reactive groups: 0

Topological Properties
Globularity: 0.0986708	Sterimol/B1: 2.07347	Sterimol/B2: 2.55919	Sterimol/B3: 5.55229
Sterimol/B4: 11.2844	Sterimol/L: 15.5706

Surface and Volume Properties
Accessible surface: 677.108	Positive charged surface: 396.305	Negative charged surface: 276.551	Volume: 387.125
Hydrophobic surface: 589.726	Hydrophilic surface: 87.382

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

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Ions/Tautomers related molecules: no related molecules available.