MMsINC Database Search


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

MMsINC code: MMs02517000

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(N(C)C1CCCCC1N1CCCC1)Cc1ccccc1

InChI:

InChI=1/C19H28N2O/c1-20(19(22)15-16-9-3-2-4-10-16)17-11-5-6-12-18(17)21-13-7-8-14-21/h2-4,9-10,17-18H,5-8,11-15H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5383 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -2.89268	SlogP: 3.09447	Reactive groups: 0

Topological Properties
Globularity: 0.145741	Sterimol/B1: 2.0888	Sterimol/B2: 3.5043	Sterimol/B3: 5.80431
Sterimol/B4: 7.17367	Sterimol/L: 14.5851

Surface and Volume Properties
Accessible surface: 554.576	Positive charged surface: 412.024	Negative charged surface: 142.551	Volume: 322.625
Hydrophobic surface: 539.653	Hydrophilic surface: 14.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02517001
NCID-ZINC06010245