MMsINC Database Search


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

MMsINC code: MMs00364568

Type: Ionized
Formula: C₂₁H₃₆NO₃+

SMILES:

O1CC[NH+](CC1)CCC(O)(CCC)c1ccc(OCCCCC)cc1

InChI:

InChI=1/C21H35NO3/c1-3-5-6-16-25-20-9-7-19(8-10-20)21(23,11-4-2)12-13-22-14-17-24-18-15-22/h7-10,23H,3-6,11-18H2,1-2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4586 kcal/mol

Physical Properties
Molecular Weight: 350.523 g/mol	logS: -4.17665	SlogP: 2.86	Reactive groups: 0

Topological Properties
Globularity: 0.0525473	Sterimol/B1: 3.28715	Sterimol/B2: 3.672	Sterimol/B3: 4.65794
Sterimol/B4: 8.9308	Sterimol/L: 21.2433

Surface and Volume Properties
Accessible surface: 708.173	Positive charged surface: 571.527	Negative charged surface: 136.647	Volume: 385.25
Hydrophobic surface: 599.675	Hydrophilic surface: 108.498

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:

MMs00364567
ASINEX-ZINC04716298