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PUBCHEM-ZINC02044524

MMsINC code: MMs02864401

Type: Ionized
Formula: C₂₄H₃₂N₃O+

SMILES:

O(c1cc2nccc(NC(CCC[NH+](CC)CC)C)c2cc1)c1ccccc1

InChI:

InChI=1/C24H31N3O/c1-4-27(5-2)17-9-10-19(3)26-23-15-16-25-24-18-21(13-14-22(23)24)28-20-11-7-6-8-12-20/h6-8,11-16,18-19H,4-5,9-10,17H2,1-3H3,(H,25,26)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5947 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -4.81126	SlogP: 4.5324	Reactive groups: 0

Topological Properties
Globularity: 0.114905	Sterimol/B1: 2.36284	Sterimol/B2: 2.70081	Sterimol/B3: 6.40572
Sterimol/B4: 9.87872	Sterimol/L: 16.6397

Surface and Volume Properties
Accessible surface: 740.049	Positive charged surface: 517.248	Negative charged surface: 216.848	Volume: 413.75
Hydrophobic surface: 637.269	Hydrophilic surface: 102.78

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02864400
PUBCHEM-ZINC02044524