MMsINC Database Search


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MMsINC code: MMs00658780

Type: Ionized
Formula: C₂₃H₂₈N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1cc(nc2c1cccc2)-c1ccc(cc1)CCC

InChI:

InChI=1/C23H27N3O/c1-4-7-17-10-12-18(13-11-17)22-16-20(23(27)24-14-15-26(2)3)19-8-5-6-9-21(19)25-22/h5-6,8-13,16H,4,7,14-15H2,1-3H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7439 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -5.89259	SlogP: 2.72857	Reactive groups: 0

Topological Properties
Globularity: 0.0270933	Sterimol/B1: 2.76619	Sterimol/B2: 3.27093	Sterimol/B3: 3.79327
Sterimol/B4: 10.5144	Sterimol/L: 19.6168

Surface and Volume Properties
Accessible surface: 711.915	Positive charged surface: 503.629	Negative charged surface: 199.708	Volume: 384.5
Hydrophobic surface: 571.988	Hydrophilic surface: 139.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00658779
CHEMBRIDGE-ZINC01073516