MMsINC Database Search


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

MMsINC code: MMs02290980

Type: Tautomer
Formula: C₁₈H₂₆N₂

SMILES:

[nH]1c2c3CCC(N(CCC)CCC)Cc3ccc2cc1

InChI:

InChI=1/C18H26N2/c1-3-11-20(12-4-2)16-7-8-17-15(13-16)6-5-14-9-10-19-18(14)17/h5-6,9-10,16,19H,3-4,7-8,11-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4961 kcal/mol

Physical Properties
Molecular Weight: 270.42 g/mol	logS: -3.0513	SlogP: 4.14714	Reactive groups: 0

Topological Properties
Globularity: 0.147327	Sterimol/B1: 2.33418	Sterimol/B2: 3.49981	Sterimol/B3: 4.66669
Sterimol/B4: 8.70637	Sterimol/L: 14.9577

Surface and Volume Properties
Accessible surface: 543.329	Positive charged surface: 372.313	Negative charged surface: 165.358	Volume: 298.875
Hydrophobic surface: 450.816	Hydrophilic surface: 92.513

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

Parent related molecule:

MMs02290979
NCID-ZINC01651652