MMsINC Database Search


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

MMsINC code: MMs02261986

Type: Neutral
Formula: C₂₅H₂₁N₅

SMILES:

n1c(nc2n(Nc3ccccc3)c(nc2c1C)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H21N5/c1-18-23-25(28-24(26-18)20-13-7-3-8-14-20)30(29-21-15-9-4-10-16-21)22(27-23)17-19-11-5-2-6-12-19/h2-16,29H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.894 kcal/mol

Physical Properties
Molecular Weight: 391.478 g/mol	logS: -7.5209	SlogP: 5.26769	Reactive groups: 0

Topological Properties
Globularity: 0.174566	Sterimol/B1: 2.31136	Sterimol/B2: 2.52642	Sterimol/B3: 6.71094
Sterimol/B4: 11.184	Sterimol/L: 16.4818

Surface and Volume Properties
Accessible surface: 692.14	Positive charged surface: 399.389	Negative charged surface: 286.786	Volume: 391.5
Hydrophobic surface: 652.063	Hydrophilic surface: 40.077

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.