MMsINC Database Search


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

MMsINC code: MMs00328085

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)CNCC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C17H26N2O2/c1-13-6-4-7-14(2)19(13)17(20)12-18-11-15-8-5-9-16(10-15)21-3/h5,8-10,13-14,18H,4,6-7,11-12H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5781 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.65091	SlogP: 2.8407	Reactive groups: 0

Topological Properties
Globularity: 0.0761431	Sterimol/B1: 2.32009	Sterimol/B2: 3.96872	Sterimol/B3: 4.37013
Sterimol/B4: 6.49706	Sterimol/L: 17.2019

Surface and Volume Properties
Accessible surface: 567.99	Positive charged surface: 426.198	Negative charged surface: 141.793	Volume: 305.875
Hydrophobic surface: 484.239	Hydrophilic surface: 83.751

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

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.