MMsINC Database Search


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MMsINC code: MMs01365902

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1ccc(cc1)-c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C25H19N3O2/c1-30-23-15-18-7-3-2-6-17(18)14-20(23)25(29)26-19-12-10-16(11-13-19)24-27-21-8-4-5-9-22(21)28-24/h2-15H,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.087 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -8.38849	SlogP: 5.644	Reactive groups: 0

Topological Properties
Globularity: 0.0105054	Sterimol/B1: 2.326	Sterimol/B2: 2.38278	Sterimol/B3: 3.39469
Sterimol/B4: 8.57456	Sterimol/L: 22.1134

Surface and Volume Properties
Accessible surface: 680.294	Positive charged surface: 402.835	Negative charged surface: 265.57	Volume: 378.625
Hydrophobic surface: 611.551	Hydrophilic surface: 68.743

Pharmacophoric Properties
Hydrogen bond donors: 3	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.