MMsINC Database Search


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

MMsINC code: MMs01603248

Type: Neutral
Formula: C₂₂H₂₉N₂O₃+

SMILES:

O(C)c1cc(NC(=O)C[NH+]2CCC(CC2)Cc2ccccc2)ccc1OC

InChI:

InChI=1/C22H28N2O3/c1-26-20-9-8-19(15-21(20)27-2)23-22(25)16-24-12-10-18(11-13-24)14-17-6-4-3-5-7-17/h3-9,15,18H,10-14,16H2,1-2H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0149 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -4.33276	SlogP: 2.17987	Reactive groups: 0

Topological Properties
Globularity: 0.0694019	Sterimol/B1: 2.48935	Sterimol/B2: 3.1031	Sterimol/B3: 5.3695
Sterimol/B4: 7.58178	Sterimol/L: 19.3724

Surface and Volume Properties
Accessible surface: 693.513	Positive charged surface: 528.71	Negative charged surface: 164.803	Volume: 383.125
Hydrophobic surface: 619.988	Hydrophilic surface: 73.525

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

MMs01603249
ENAMINE-ZINC05261930