MMsINC Database Search


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MMsINC code: MMs01835578

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4478 kcal/mol

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

Topological Properties
Globularity: 0.110135	Sterimol/B1: 2.383	Sterimol/B2: 5.23517	Sterimol/B3: 6.81106
Sterimol/B4: 7.12309	Sterimol/L: 14.4216

Surface and Volume Properties
Accessible surface: 598.078	Positive charged surface: 344.553	Negative charged surface: 253.525	Volume: 331.5
Hydrophobic surface: 510.399	Hydrophilic surface: 87.679

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.