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PUBCHEM-ZINC04562314

MMsINC code: MMs03134557

Type: Ionized
Formula: C₂₄H₃₄N₅O₂+

SMILES:

O=C(N(CC(C)C)CCC(=O)NC1CC[NH+](CC1)Cc1ccccc1)c1nccnc1

InChI:

InChI=1/C24H33N5O2/c1-19(2)17-29(24(31)22-16-25-11-12-26-22)15-10-23(30)27-21-8-13-28(14-9-21)18-20-6-4-3-5-7-20/h3-7,11-12,16,19,21H,8-10,13-15,17-18H2,1-2H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5382 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.569 g/mol	logS: -2.04068	SlogP: 1.595	Reactive groups: 0

Topological Properties
Globularity: 0.0409066	Sterimol/B1: 2.87489	Sterimol/B2: 4.55436	Sterimol/B3: 5.23667
Sterimol/B4: 6.45533	Sterimol/L: 19.6935

Surface and Volume Properties
Accessible surface: 747.423	Positive charged surface: 562.648	Negative charged surface: 184.775	Volume: 439.875
Hydrophobic surface: 603.669	Hydrophilic surface: 143.754

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:

MMs03134556
PUBCHEM-ZINC04562314