MMsINC Database Search


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

MMsINC code: MMs02942901

Type: Ionized
Formula: C₂₁H₂₈N₃O₃+

SMILES:

O(C)c1cc(NC(=O)NC2CC[NH+](CC2)Cc2ccccc2)ccc1OC

InChI:

InChI=1/C21H27N3O3/c1-26-19-9-8-18(14-20(19)27-2)23-21(25)22-17-10-12-24(13-11-17)15-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H2,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2298 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -3.72273	SlogP: 2.3392	Reactive groups: 0

Topological Properties
Globularity: 0.058677	Sterimol/B1: 2.19677	Sterimol/B2: 4.47012	Sterimol/B3: 4.59325
Sterimol/B4: 7.19216	Sterimol/L: 20.5639

Surface and Volume Properties
Accessible surface: 696.148	Positive charged surface: 530.035	Negative charged surface: 166.112	Volume: 376.25
Hydrophobic surface: 601.968	Hydrophilic surface: 94.18

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs02942900
PUBCHEM-ZINC02858830