MMsINC Database Search


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

MMsINC code: MMs00183104

Type: Neutral
Formula: C₂₅H₁₉NO₂

SMILES:

O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C25H19NO2/c1-14-7-6-8-15(13-14)26-24(27)22-20-16-9-2-3-10-17(16)21(23(22)25(26)28)19-12-5-4-11-18(19)20/h2-13,20-23H,1H3/t20-,21+,22-,23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.398 kcal/mol

Physical Properties
Molecular Weight: 365.432 g/mol	logS: -5.65667	SlogP: 4.39162	Reactive groups: 0

Topological Properties
Globularity: 0.130828	Sterimol/B1: 2.44837	Sterimol/B2: 4.16428	Sterimol/B3: 4.4462
Sterimol/B4: 7.72497	Sterimol/L: 16.3299

Surface and Volume Properties
Accessible surface: 577.896	Positive charged surface: 333.855	Negative charged surface: 244.042	Volume: 354.5
Hydrophobic surface: 521.087	Hydrophilic surface: 56.809

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

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.