MMsINC Database Search


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MMsINC code: MMs03042730

Type: Neutral
Formula: C₂₂H₂₇FN₂

SMILES:

Fc1ccccc1-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCCN

InChI:

InChI=1/C22H27FN2/c1-22(2,3)15-11-12-20-18(14-15)16(8-6-7-13-24)21(25-20)17-9-4-5-10-19(17)23/h4-5,9-12,14,25H,6-8,13,24H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4538 kcal/mol

Physical Properties
Molecular Weight: 338.47 g/mol	logS: -6.51445	SlogP: 5.55287	Reactive groups: 0

Topological Properties
Globularity: 0.094973	Sterimol/B1: 3.2311	Sterimol/B2: 4.2592	Sterimol/B3: 4.59124
Sterimol/B4: 7.62648	Sterimol/L: 16.0434

Surface and Volume Properties
Accessible surface: 630.69	Positive charged surface: 422.262	Negative charged surface: 203.023	Volume: 358.375
Hydrophobic surface: 492.87	Hydrophilic surface: 137.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03042731
PUBCHEM-ZINC03688742