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IFLAB-ZINC04062823

MMsINC code: MMs02011434

Type: Ionized
Formula: C₂₂H₃₀N₅O₂+

SMILES:

O=C(NCc1ccccc1)C(=O)NCC(N1CC[NH+](CC1)CC)c1cccnc1

InChI:

InChI=1/C22H29N5O2/c1-2-26-11-13-27(14-12-26)20(19-9-6-10-23-16-19)17-25-22(29)21(28)24-15-18-7-4-3-5-8-18/h3-10,16,20H,2,11-15,17H2,1H3,(H,24,28)(H,25,29)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9976 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -2.46078	SlogP: 0.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0627921	Sterimol/B1: 1.99217	Sterimol/B2: 3.585	Sterimol/B3: 4.31826
Sterimol/B4: 10.9846	Sterimol/L: 19.1922

Surface and Volume Properties
Accessible surface: 720.383	Positive charged surface: 529.064	Negative charged surface: 191.32	Volume: 406.5
Hydrophobic surface: 563.551	Hydrophilic surface: 156.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02011433
IFLAB-ZINC04062823