MMsINC Database Search


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

MMsINC code: MMs00975465

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O(C)c1c2ncc3c(n(nc3-c3ccccc3)Cc3ccc(cc3)C)c2ccc1

InChI:

InChI=1/C25H21N3O/c1-17-11-13-18(14-12-17)16-28-25-20-9-6-10-22(29-2)24(20)26-15-21(25)23(27-28)19-7-4-3-5-8-19/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.532 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -6.83753	SlogP: 5.88322	Reactive groups: 0

Topological Properties
Globularity: 0.108942	Sterimol/B1: 2.25294	Sterimol/B2: 2.27526	Sterimol/B3: 6.00571
Sterimol/B4: 13.093	Sterimol/L: 14.9655

Surface and Volume Properties
Accessible surface: 651.113	Positive charged surface: 408.588	Negative charged surface: 232.704	Volume: 379.5
Hydrophobic surface: 597.942	Hydrophilic surface: 53.171

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.