MMsINC Database Search


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

PUBCHEM-ZINC05095974

MMsINC code: MMs03199470

Type: Ionized
Formula: C₂₃H₃₈N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C(NC(=O)CCCCCC)Cc1ccccc1

InChI:

InChI=1/C23H37N3O3/c1-2-3-4-8-12-22(27)25-21(19-20-10-6-5-7-11-20)23(28)24-13-9-14-26-15-17-29-18-16-26/h5-7,10-11,21H,2-4,8-9,12-19H2,1H3,(H,24,28)(H,25,27)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8727 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.575 g/mol	logS: -4.40181	SlogP: 1.10567	Reactive groups: 0

Topological Properties
Globularity: 0.0522341	Sterimol/B1: 2.33109	Sterimol/B2: 3.70308	Sterimol/B3: 4.49138
Sterimol/B4: 12.6456	Sterimol/L: 20.3087

Surface and Volume Properties
Accessible surface: 791.887	Positive charged surface: 620.236	Negative charged surface: 171.652	Volume: 431.875
Hydrophobic surface: 674.838	Hydrophilic surface: 117.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03199469
PUBCHEM-ZINC05095974