MMsINC Database Search


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MMsINC code: MMs03955407

Type: Neutral
Formula: C₂₅H₂₅NO₂

SMILES:

O(\N=C(\CCCCC)/c1ccccc1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H25NO2/c1-2-3-6-15-24(22-13-9-5-10-14-22)26-28-25(27)23-18-16-21(17-19-23)20-11-7-4-8-12-20/h4-5,7-14,16-19H,2-3,6,15H2,1H3/b26-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.45 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -8.16219	SlogP: 6.495	Reactive groups: 0

Topological Properties
Globularity: 0.0174084	Sterimol/B1: 2.13409	Sterimol/B2: 2.877	Sterimol/B3: 3.68354
Sterimol/B4: 11.1918	Sterimol/L: 19.9368

Surface and Volume Properties
Accessible surface: 693.762	Positive charged surface: 390.55	Negative charged surface: 294.577	Volume: 388
Hydrophobic surface: 619.4	Hydrophilic surface: 74.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.