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IFLAB-ZINC04939860

MMsINC code: MMs02067443

Type: Ionized
Formula: C₂₄H₂₈N₅O₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C24H27N5O2/c1-3-31-21-9-7-18(8-10-21)24(30)25-20-6-4-5-19(17-20)22-11-12-23(27-26-22)29-15-13-28(2)14-16-29/h4-12,17H,3,13-16H2,1-2H3,(H,25,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.938 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -5.12333	SlogP: 2.1293	Reactive groups: 0

Topological Properties
Globularity: 0.0173687	Sterimol/B1: 3.00662	Sterimol/B2: 3.13883	Sterimol/B3: 3.80548
Sterimol/B4: 8.93738	Sterimol/L: 24.2718

Surface and Volume Properties
Accessible surface: 761.217	Positive charged surface: 531.14	Negative charged surface: 224.766	Volume: 421.625
Hydrophobic surface: 592.671	Hydrophilic surface: 168.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02067442
IFLAB-ZINC04939860