MMsINC Database Search


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

MMsINC code: MMs00245783

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1)Cc1cccnc1)c(cc(c2)C)C

InChI:

InChI=1/C25H23N3O2/c1-17-11-18(2)22-13-21(24(29)27-23(22)12-17)16-28(15-19-7-6-10-26-14-19)25(30)20-8-4-3-5-9-20/h3-14H,15-16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.909 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.51686	SlogP: 4.64294	Reactive groups: 0

Topological Properties
Globularity: 0.110029	Sterimol/B1: 2.56706	Sterimol/B2: 5.72719	Sterimol/B3: 5.89942
Sterimol/B4: 7.14627	Sterimol/L: 16.6591

Surface and Volume Properties
Accessible surface: 659.474	Positive charged surface: 406.653	Negative charged surface: 252.821	Volume: 389.125
Hydrophobic surface: 558.471	Hydrophilic surface: 101.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.