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COMGENEX-ZINC00700325

MMsINC code: MMs01125280

Type: Ionized
Formula: C₂₂H₂₈N₅O₂+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)C1CCCN(C1)C(=O)c1nccnc1

InChI:

InChI=1/C22H27N5O2/c28-21(26-13-11-25(12-14-26)16-18-5-2-1-3-6-18)19-7-4-10-27(17-19)22(29)20-15-23-8-9-24-20/h1-3,5-6,8-9,15,19H,4,7,10-14,16-17H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.336 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -1.22734	SlogP: 0.5225	Reactive groups: 0

Topological Properties
Globularity: 0.0405201	Sterimol/B1: 2.85927	Sterimol/B2: 4.24021	Sterimol/B3: 4.25821
Sterimol/B4: 5.67904	Sterimol/L: 20.97

Surface and Volume Properties
Accessible surface: 680.848	Positive charged surface: 526.04	Negative charged surface: 154.809	Volume: 394.625
Hydrophobic surface: 575.792	Hydrophilic surface: 105.056

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01125279
COMGENEX-ZINC00700325