MMsINC Database Search


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

MMsINC code: MMs02764386

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1cc(nc2c1cccc2C)-c1ncccc1)C

InChI:

InChI=1/C25H23N3O2/c1-16-7-6-8-20-21(15-23(28-24(16)20)22-9-4-5-14-26-22)25(29)27-17(2)18-10-12-19(30-3)13-11-18/h4-15,17H,1-3H3,(H,27,29)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.037 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.53135	SlogP: 5.20032	Reactive groups: 0

Topological Properties
Globularity: 0.0331401	Sterimol/B1: 2.92161	Sterimol/B2: 4.23524	Sterimol/B3: 5.65106
Sterimol/B4: 8.25427	Sterimol/L: 17.8957

Surface and Volume Properties
Accessible surface: 697.235	Positive charged surface: 440.923	Negative charged surface: 251.002	Volume: 393.375
Hydrophobic surface: 611.131	Hydrophilic surface: 86.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.