MMsINC Database Search


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

MMsINC code: MMs00041967

Type: Neutral
Formula: C₂₀H₃₀N₂

SMILES:

N12CC(C(CC1CNCc1ccc(cc1)C(C)C)CC2)C=C

InChI:

InChI=1/C20H30N2/c1-4-17-14-22-10-9-19(17)11-20(22)13-21-12-16-5-7-18(8-6-16)15(2)3/h4-8,15,17,19-21H,1,9-14H2,2-3H3/t17-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6264 kcal/mol

Physical Properties
Molecular Weight: 298.474 g/mol	logS: -3.87134	SlogP: 4.0624	Reactive groups: 0

Topological Properties
Globularity: 0.0828134	Sterimol/B1: 3.80283	Sterimol/B2: 3.90029	Sterimol/B3: 4.54946
Sterimol/B4: 5.30269	Sterimol/L: 16.8386

Surface and Volume Properties
Accessible surface: 603.304	Positive charged surface: 441.644	Negative charged surface: 161.66	Volume: 334.875
Hydrophobic surface: 505.509	Hydrophilic surface: 97.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00041969
ANALYTICONDISCOVERY-ZINC08300751