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CHEMDIV-ZINC04568877

MMsINC code: MMs00937913

Type: Ionized
Formula: C₂₈H₃₃N₂O+

SMILES:

O=C(NC1CCCC1)C([NH+](Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C28H32N2O/c1-22-16-18-25(19-17-22)27(28(31)29-26-14-8-9-15-26)30(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24/h2-7,10-13,16-19,26-27H,8-9,14-15,20-21H2,1H3,(H,29,31)/p+1/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3413 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.585 g/mol	logS: -6.37015	SlogP: 5.00852	Reactive groups: 0

Topological Properties
Globularity: 0.221782	Sterimol/B1: 2.17084	Sterimol/B2: 3.45603	Sterimol/B3: 6.14791
Sterimol/B4: 12.2101	Sterimol/L: 16.5721

Surface and Volume Properties
Accessible surface: 715.343	Positive charged surface: 443.631	Negative charged surface: 271.712	Volume: 446.25
Hydrophobic surface: 686.288	Hydrophilic surface: 29.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00937912
CHEMDIV-ZINC04568877