MMsINC Database Search


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

MMsINC code: MMs02211257

Type: Ionized
Formula: C₂₂H₃₁N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)CC[NH+](CCC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C22H30N2O3/c1-17(19-8-6-5-7-9-19)23-22(25)13-15-24(2)14-12-18-10-11-20(26-3)21(16-18)27-4/h5-11,16-17H,12-15H2,1-4H3,(H,23,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2504 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -3.54377	SlogP: 2.12397	Reactive groups: 0

Topological Properties
Globularity: 0.0468321	Sterimol/B1: 2.15128	Sterimol/B2: 3.64155	Sterimol/B3: 5.76694
Sterimol/B4: 7.22909	Sterimol/L: 22.2508

Surface and Volume Properties
Accessible surface: 730.653	Positive charged surface: 556.131	Negative charged surface: 174.523	Volume: 397.5
Hydrophobic surface: 626.877	Hydrophilic surface: 103.776

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

Parent related molecule:

MMs02211256
NANOSIN-ZINC04747494