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PUBCHEM-ZINC03738173

MMsINC code: MMs03065180

Type: Ionized
Formula: C₂₄H₃₃N₃O₂+2

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C24H31N3O2/c1-4-27(5-2)14-15-29-21-11-10-17(16-22(21)28-3)23-24-19(12-13-25-23)18-8-6-7-9-20(18)26-24/h6-11,16,23,25-26H,4-5,12-15H2,1-3H3/p+2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0215 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.547 g/mol	logS: -4.12426	SlogP: 1.78437	Reactive groups: 0

Topological Properties
Globularity: 0.0812017	Sterimol/B1: 3.26319	Sterimol/B2: 3.42641	Sterimol/B3: 5.06409
Sterimol/B4: 7.92442	Sterimol/L: 18.7653

Surface and Volume Properties
Accessible surface: 726.113	Positive charged surface: 565.525	Negative charged surface: 155.408	Volume: 416.75
Hydrophobic surface: 605.971	Hydrophilic surface: 120.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs03065179
PUBCHEM-ZINC03738173