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PUBCHEM-ZINC06548541

MMsINC code: MMs03791665

Type: Ionized
Formula: C₂₈H₂₈N₃O+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(-c3cc4c(nc3)cccc4)c2CCCC[NH3+])cc1

InChI:

InChI=1/C28H27N3O/c29-15-7-6-11-24-25-17-23(32-19-20-8-2-1-3-9-20)13-14-27(25)31-28(24)22-16-21-10-4-5-12-26(21)30-18-22/h1-5,8-10,12-14,16-18,31H,6-7,11,15,19,29H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8446 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.552 g/mol	logS: -6.58232	SlogP: 5.79307	Reactive groups: 0

Topological Properties
Globularity: 0.051775	Sterimol/B1: 3.9018	Sterimol/B2: 3.9485	Sterimol/B3: 6.42031
Sterimol/B4: 6.88284	Sterimol/L: 21.9566

Surface and Volume Properties
Accessible surface: 780.819	Positive charged surface: 517.575	Negative charged surface: 253.561	Volume: 437.875
Hydrophobic surface: 647.436	Hydrophilic surface: 133.383

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03791664
PUBCHEM-ZINC06548541