MMsINC Database Search


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

MMsINC code: MMs03477015

Type: Neutral
Formula: C₂₁H₃₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C1(O)CCN(CC1)CC(=O)N1CCCCC1CC

InChI:

InChI=1/C21H32N2O3/c1-3-18-6-4-5-13-23(18)20(24)16-22-14-11-21(25,12-15-22)17-7-9-19(26-2)10-8-17/h7-10,18,25H,3-6,11-16H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.002 kcal/mol

Physical Properties
Molecular Weight: 360.498 g/mol	logS: -3.00626	SlogP: 3.0812	Reactive groups: 0

Topological Properties
Globularity: 0.0585756	Sterimol/B1: 2.3315	Sterimol/B2: 3.68608	Sterimol/B3: 3.84452
Sterimol/B4: 7.71877	Sterimol/L: 19.4543

Surface and Volume Properties
Accessible surface: 645.811	Positive charged surface: 504.156	Negative charged surface: 141.655	Volume: 370.25
Hydrophobic surface: 571.965	Hydrophilic surface: 73.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules

MMs03477016
PUBCHEM-ZINC05984606