MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00815659

Type: Neutral
Formula: C₂₄H₂₁NO₂

SMILES:

O(\N=C(\C)/c1ccccc1)C(=O)C1CC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21NO2/c1-18(19-11-5-2-6-12-19)25-27-23(26)22-17-24(22,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3/b25-18+/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.64 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -5.67396	SlogP: 4.96	Reactive groups: 0

Topological Properties
Globularity: 0.0688786	Sterimol/B1: 2.7753	Sterimol/B2: 3.8635	Sterimol/B3: 4.41325
Sterimol/B4: 8.85675	Sterimol/L: 17.7051

Surface and Volume Properties
Accessible surface: 645.507	Positive charged surface: 364.259	Negative charged surface: 281.248	Volume: 362.125
Hydrophobic surface: 600.441	Hydrophilic surface: 45.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.