MMsINC Database Search


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

MMsINC code: MMs00648276

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

O=C1N(c2c3c1cccc3c(NC(=O)Cc1c3c(ccc1)cccc3)cc2)CC

InChI:

InChI=1/C25H20N2O2/c1-2-27-22-14-13-21(19-11-6-12-20(24(19)22)25(27)29)26-23(28)15-17-9-5-8-16-7-3-4-10-18(16)17/h3-14H,2,15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.446 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -7.71781	SlogP: 5.15427	Reactive groups: 0

Topological Properties
Globularity: 0.0937799	Sterimol/B1: 2.42724	Sterimol/B2: 4.30142	Sterimol/B3: 4.89061
Sterimol/B4: 8.66144	Sterimol/L: 16.7258

Surface and Volume Properties
Accessible surface: 643.358	Positive charged surface: 367.736	Negative charged surface: 258.083	Volume: 369.875
Hydrophobic surface: 555.298	Hydrophilic surface: 88.06

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.