MMsINC Database Search


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

MMsINC code: MMs03095198

Type: Ionized
Formula: C₂₃H₂₆N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O/c1-3-25-12-14-26(15-13-25)23(27)20-16-22(18-10-8-17(2)9-11-18)24-21-7-5-4-6-19(20)21/h4-11,16H,3,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.127 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -5.23221	SlogP: 2.57082	Reactive groups: 0

Topological Properties
Globularity: 0.09213	Sterimol/B1: 2.27597	Sterimol/B2: 2.7212	Sterimol/B3: 6.7092
Sterimol/B4: 9.301	Sterimol/L: 17.6976

Surface and Volume Properties
Accessible surface: 654.757	Positive charged surface: 437.696	Negative charged surface: 209.605	Volume: 376.75
Hydrophobic surface: 560.424	Hydrophilic surface: 94.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03095197
PUBCHEM-ZINC04162970