MMsINC Database Search


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

MMsINC code: MMs00904466

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C(NCCc1ccccc1)c1cc2nc(n(c2cc1)-c1ccc(cc1C)C)C

InChI:

InChI=1/C25H25N3O/c1-17-9-11-23(18(2)15-17)28-19(3)27-22-16-21(10-12-24(22)28)25(29)26-14-13-20-7-5-4-6-8-20/h4-12,15-16H,13-14H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.816 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -6.12463	SlogP: 4.92323	Reactive groups: 0

Topological Properties
Globularity: 0.0474375	Sterimol/B1: 2.45772	Sterimol/B2: 3.62404	Sterimol/B3: 4.76275
Sterimol/B4: 8.51254	Sterimol/L: 21.3478

Surface and Volume Properties
Accessible surface: 701.992	Positive charged surface: 419.608	Negative charged surface: 282.384	Volume: 397
Hydrophobic surface: 633.934	Hydrophilic surface: 68.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.