MMsINC Database Search


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

MMsINC code: MMs01144308

Type: Neutral
Formula: C₂₆H₃₁N₃O₂

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)Cc1ccccc1)CN(C(C)C)C(=O)C

InChI:

InChI=1/C26H31N3O2/c1-21(2)29(22(3)30)20-26(31)28(18-24-13-8-5-9-14-24)19-25-15-10-16-27(25)17-23-11-6-4-7-12-23/h4-16,21H,17-20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4944 kcal/mol

Physical Properties
Molecular Weight: 417.553 g/mol	logS: -4.17933	SlogP: 5.1213	Reactive groups: 0

Topological Properties
Globularity: 0.296641	Sterimol/B1: 2.36721	Sterimol/B2: 4.6297	Sterimol/B3: 6.03352
Sterimol/B4: 12.0803	Sterimol/L: 14.1279

Surface and Volume Properties
Accessible surface: 708.02	Positive charged surface: 426.338	Negative charged surface: 281.683	Volume: 435.25
Hydrophobic surface: 603.105	Hydrophilic surface: 104.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.