MMsINC Database Search


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

MMsINC code: MMs00361172

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O=C(NC(C)(C)C)c1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4

InChI:

InChI=1/C25H21N3O/c1-25(2,3)28-24(29)15-12-13-20-21(14-15)27-23-19-11-7-5-9-17(19)16-8-4-6-10-18(16)22(23)26-20/h4-14H,1-3H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.182 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -7.38308	SlogP: 5.6177	Reactive groups: 0

Topological Properties
Globularity: 0.0160072	Sterimol/B1: 2.37491	Sterimol/B2: 4.87433	Sterimol/B3: 5.33206
Sterimol/B4: 6.73872	Sterimol/L: 18.6001

Surface and Volume Properties
Accessible surface: 644.122	Positive charged surface: 356.432	Negative charged surface: 265.548	Volume: 375.625
Hydrophobic surface: 528.169	Hydrophilic surface: 115.953

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.