MMsINC Database Search


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

MMsINC code: MMs02303715

Type: Tautomer
Formula: C₂₁H₂₉N

SMILES:

N(C(c1ccccc1)c1ccccc1)CC(CCCC)CC

InChI:

InChI=1/C21H29N/c1-3-5-12-18(4-2)17-22-21(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16,18,21-22H,3-5,12,17H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9198 kcal/mol

Physical Properties
Molecular Weight: 295.47 g/mol	logS: -5.68491	SlogP: 5.6775	Reactive groups: 0

Topological Properties
Globularity: 0.252388	Sterimol/B1: 3.39603	Sterimol/B2: 3.99551	Sterimol/B3: 6.29085
Sterimol/B4: 7.51378	Sterimol/L: 14.8256

Surface and Volume Properties
Accessible surface: 618.538	Positive charged surface: 407.744	Negative charged surface: 210.794	Volume: 340.75
Hydrophobic surface: 571.804	Hydrophilic surface: 46.734

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02303714
NCID-ZINC01667565