MMsINC Database Search


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MMsINC code: MMs01835577

Type: Neutral
Formula: C₂₁H₂₀FNO₂

SMILES:

Fc1ccccc1C(Oc1ccccc1CNc1ccc(O)cc1)C

InChI:

InChI=1/C21H20FNO2/c1-15(19-7-3-4-8-20(19)22)25-21-9-5-2-6-16(21)14-23-17-10-12-18(24)13-11-17/h2-13,15,23-24H,14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5678 kcal/mol

Physical Properties
Molecular Weight: 337.394 g/mol	logS: -5.02776	SlogP: 5.6453	Reactive groups: 0

Topological Properties
Globularity: 0.12128	Sterimol/B1: 1.99193	Sterimol/B2: 5.27091	Sterimol/B3: 6.75426
Sterimol/B4: 6.94889	Sterimol/L: 14.9989

Surface and Volume Properties
Accessible surface: 604.074	Positive charged surface: 341.43	Negative charged surface: 262.644	Volume: 330.5
Hydrophobic surface: 518.747	Hydrophilic surface: 85.327

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.