MMsINC Database Search


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

MMsINC code: MMs03020147

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)CN(CC)CC)Cc1ccccc1

InChI:

InChI=1/C22H30N2O2/c1-4-24(5-2)17-22(25)23-21(16-18-10-8-7-9-11-18)19-12-14-20(15-13-19)26-6-3/h7-15,21H,4-6,16-17H2,1-3H3,(H,23,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7779 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -4.29028	SlogP: 3.92257	Reactive groups: 0

Topological Properties
Globularity: 0.107411	Sterimol/B1: 2.32526	Sterimol/B2: 2.40061	Sterimol/B3: 5.97496
Sterimol/B4: 8.61754	Sterimol/L: 17.3903

Surface and Volume Properties
Accessible surface: 655.836	Positive charged surface: 454.36	Negative charged surface: 201.476	Volume: 381.125
Hydrophobic surface: 567.48	Hydrophilic surface: 88.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03020148
PUBCHEM-ZINC03604901