MMsINC Database Search


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MMsINC code: MMs00437830

Type: Ionized
Formula: C₂₂H₃₁FN₂O₃+2

SMILES:

Fc1ccccc1COc1c(cccc1OC)C[NH2+]CCC[NH+]1CCOCC1

InChI:

InChI=1/C22H29FN2O3/c1-26-21-9-4-7-18(16-24-10-5-11-25-12-14-27-15-13-25)22(21)28-17-19-6-2-3-8-20(19)23/h2-4,6-9,24H,5,10-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0052 kcal/mol

Physical Properties
Molecular Weight: 390.499 g/mol	logS: -3.63138	SlogP: 1.3147	Reactive groups: 0

Topological Properties
Globularity: 0.11843	Sterimol/B1: 2.15731	Sterimol/B2: 5.49401	Sterimol/B3: 6.16849
Sterimol/B4: 6.73288	Sterimol/L: 17.4505

Surface and Volume Properties
Accessible surface: 680.735	Positive charged surface: 530.947	Negative charged surface: 149.788	Volume: 396
Hydrophobic surface: 607.266	Hydrophilic surface: 73.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00437829
ASINEX-ZINC05019634