MMsINC Database Search


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

MMsINC code: MMs02211196

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O=C1N(CCN(C(=O)CC)c2ccc(cc2C)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C25H24N2O3/c1-4-22(28)26(21-12-11-16(2)15-17(21)3)13-14-27-24(29)19-9-5-7-18-8-6-10-20(23(18)19)25(27)30/h5-12,15H,4,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8925 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.54657	SlogP: 4.49584	Reactive groups: 0

Topological Properties
Globularity: 0.0694589	Sterimol/B1: 1.969	Sterimol/B2: 3.47162	Sterimol/B3: 5.02894
Sterimol/B4: 9.40515	Sterimol/L: 17.4622

Surface and Volume Properties
Accessible surface: 668.161	Positive charged surface: 396.734	Negative charged surface: 260.339	Volume: 393.625
Hydrophobic surface: 574.949	Hydrophilic surface: 93.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.