MMsINC Database Search


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MMsINC code: MMs02801751

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

OC(C(=O)N\N=C\c1c2c([nH]c1)cccc2)(c1cc(ccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C25H23N3O2/c1-17-7-5-9-20(13-17)25(30,21-10-6-8-18(2)14-21)24(29)28-27-16-19-15-26-23-12-4-3-11-22(19)23/h3-16,26,30H,1-2H3,(H,28,29)/b27-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.289 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.34125	SlogP: 4.48244	Reactive groups: 0

Topological Properties
Globularity: 0.134601	Sterimol/B1: 2.49218	Sterimol/B2: 3.83569	Sterimol/B3: 5.00804
Sterimol/B4: 10.3817	Sterimol/L: 16.8363

Surface and Volume Properties
Accessible surface: 706.745	Positive charged surface: 406.605	Negative charged surface: 294.688	Volume: 395.25
Hydrophobic surface: 579.623	Hydrophilic surface: 127.122

Pharmacophoric Properties
Hydrogen bond donors: 3	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.