MMsINC Database Search


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

MMsINC code: MMs02674429

Type: Neutral
Formula: C₁₇H₂₈N₂O

SMILES:

O=C(Nc1c(cccc1C(C)C)C(C)C)NCC(C)C

InChI:

InChI=1/C17H28N2O/c1-11(2)10-18-17(20)19-16-14(12(3)4)8-7-9-15(16)13(5)6/h7-9,11-13H,10H2,1-6H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7549 kcal/mol

Physical Properties
Molecular Weight: 276.424 g/mol	logS: -4.54076	SlogP: 4.7109	Reactive groups: 0

Topological Properties
Globularity: 0.101888	Sterimol/B1: 3.593	Sterimol/B2: 3.62865	Sterimol/B3: 3.67004
Sterimol/B4: 7.56915	Sterimol/L: 14.6109

Surface and Volume Properties
Accessible surface: 565.325	Positive charged surface: 399.468	Negative charged surface: 165.856	Volume: 306.25
Hydrophobic surface: 415.584	Hydrophilic surface: 149.741

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

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: no related molecules available.