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CHEMDIV-ZINC05004788

MMsINC code: MMs00977727

Type: Ionized
Formula: C₂₄H₂₅N₄O₃+

SMILES:

O1c2c(-c3n(ncc3C1=O)CC(=O)NC1CC[NH+](CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C24H24N4O3/c29-22(26-18-10-12-27(13-11-18)15-17-6-2-1-3-7-17)16-28-23-19-8-4-5-9-21(19)31-24(30)20(23)14-25-28/h1-9,14,18H,10-13,15-16H2,(H,26,29)/p+1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8201 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.489 g/mol	logS: -5.35676	SlogP: 1.9792	Reactive groups: 0

Topological Properties
Globularity: 0.0653348	Sterimol/B1: 3.62222	Sterimol/B2: 4.10331	Sterimol/B3: 4.82006
Sterimol/B4: 6.37423	Sterimol/L: 19.6831

Surface and Volume Properties
Accessible surface: 700.256	Positive charged surface: 457.832	Negative charged surface: 242.424	Volume: 403
Hydrophobic surface: 569.165	Hydrophilic surface: 131.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00977726
CHEMDIV-ZINC05004788