MMsINC Database Search


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MMsINC code: MMs00196922

Type: Neutral
Formula: C₂₅H₂₄N₂O

SMILES:

O=C(NCCc1c2c(n(Cc3ccccc3)c1C)cccc2)c1ccccc1

InChI:

InChI=1/C25H24N2O/c1-19-22(16-17-26-25(28)21-12-6-3-7-13-21)23-14-8-9-15-24(23)27(19)18-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9503 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -5.62558	SlogP: 5.23689	Reactive groups: 0

Topological Properties
Globularity: 0.0583534	Sterimol/B1: 2.84022	Sterimol/B2: 3.49797	Sterimol/B3: 4.83895
Sterimol/B4: 8.2501	Sterimol/L: 19.4472

Surface and Volume Properties
Accessible surface: 664.609	Positive charged surface: 374.377	Negative charged surface: 285.237	Volume: 384
Hydrophobic surface: 607.766	Hydrophilic surface: 56.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.