MMsINC Database Search


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MMsINC code: MMs00342428

Type: Neutral
Formula: C₂₁H₂₇FN₂O₃

SMILES:

Fc1ccccc1COc1c(cccc1OC)CNCCN1CCOCC1

InChI:

InChI=1/C21H27FN2O3/c1-25-20-8-4-6-17(15-23-9-10-24-11-13-26-14-12-24)21(20)27-16-18-5-2-3-7-19(18)22/h2-8,23H,9-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.014 kcal/mol

Physical Properties
Molecular Weight: 374.456 g/mol	logS: -3.47839	SlogP: 3.3679	Reactive groups: 0

Topological Properties
Globularity: 0.0885863	Sterimol/B1: 2.12092	Sterimol/B2: 5.03729	Sterimol/B3: 5.06426
Sterimol/B4: 8.25778	Sterimol/L: 16.7771

Surface and Volume Properties
Accessible surface: 670.672	Positive charged surface: 498.565	Negative charged surface: 172.107	Volume: 370.875
Hydrophobic surface: 633.012	Hydrophilic surface: 37.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00342429
ASINEX-ZINC04488623