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PUBCHEM-ZINC06419767

MMsINC code: MMs03721232

Type: Ionized
Formula: C₂₂H₂₈FN₄O+

SMILES:

Fc1ccc(cc1)-c1c(C(=O)N)c(n(CCc2[nH+]c[nH]c2)c1CCCCC)C

InChI:

InChI=1/C22H27FN4O/c1-3-4-5-6-19-21(16-7-9-17(23)10-8-16)20(22(24)28)15(2)27(19)12-11-18-13-25-14-26-18/h7-10,13-14H,3-6,11-12H2,1-2H3,(H2,24,28)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3803 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.491 g/mol	logS: -5.63192	SlogP: 4.08546	Reactive groups: 0

Topological Properties
Globularity: 0.122362	Sterimol/B1: 2.17993	Sterimol/B2: 3.12071	Sterimol/B3: 5.28829
Sterimol/B4: 12.0703	Sterimol/L: 16.7877

Surface and Volume Properties
Accessible surface: 680.592	Positive charged surface: 507.288	Negative charged surface: 173.304	Volume: 388.625
Hydrophobic surface: 466.12	Hydrophilic surface: 214.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs03721231
PUBCHEM-ZINC06419767