MMsINC Database Search


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

MMsINC code: MMs01170637

Type: Neutral
Formula: C₂₅H₃₁N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)N(Cc1n(ccc1)Cc1ccc(cc1)C)C(C)C

InChI:

InChI=1/C25H31N3O/c1-18(2)28(25(29)26-24-13-10-20(4)15-21(24)5)17-23-7-6-14-27(23)16-22-11-8-19(3)9-12-22/h6-15,18H,16-17H2,1-5H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1499 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -5.11088	SlogP: 6.43696	Reactive groups: 0

Topological Properties
Globularity: 0.0515764	Sterimol/B1: 2.43659	Sterimol/B2: 3.30428	Sterimol/B3: 4.20407
Sterimol/B4: 7.67649	Sterimol/L: 19.173

Surface and Volume Properties
Accessible surface: 673.898	Positive charged surface: 421.273	Negative charged surface: 252.625	Volume: 414.125
Hydrophobic surface: 596.619	Hydrophilic surface: 77.279

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.