MMsINC Database Search


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

MMsINC code: MMs03023856

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(N(C1CCN(C1)Cc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C20H24N2O/c1-2-20(23)22(18-11-7-4-8-12-18)19-13-14-21(16-19)15-17-9-5-3-6-10-17/h3-12,19H,2,13-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.094 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.70651	SlogP: 3.9705	Reactive groups: 0

Topological Properties
Globularity: 0.0769863	Sterimol/B1: 2.57167	Sterimol/B2: 3.47154	Sterimol/B3: 3.73128
Sterimol/B4: 9.18757	Sterimol/L: 15.6838

Surface and Volume Properties
Accessible surface: 564.471	Positive charged surface: 364.417	Negative charged surface: 200.055	Volume: 320.75
Hydrophobic surface: 513.16	Hydrophilic surface: 51.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03023857
PUBCHEM-ZINC03619651