MMsINC Database Search


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MMsINC code: MMs01207308

Type: Neutral
Formula: C₂₁H₂₇FN₂O

SMILES:

Fc1cc(ccc1)Cn1c2c(CCCC2)c(C)c1C(=O)NC(CC)C

InChI:

InChI=1/C21H27FN2O/c1-4-14(2)23-21(25)20-15(3)18-10-5-6-11-19(18)24(20)13-16-8-7-9-17(22)12-16/h7-9,12,14H,4-6,10-11,13H2,1-3H3,(H,23,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2303 kcal/mol

Physical Properties
Molecular Weight: 342.458 g/mol	logS: -4.18951	SlogP: 4.65736	Reactive groups: 0

Topological Properties
Globularity: 0.128523	Sterimol/B1: 3.423	Sterimol/B2: 3.58824	Sterimol/B3: 4.0383
Sterimol/B4: 8.86895	Sterimol/L: 14.0068

Surface and Volume Properties
Accessible surface: 587.27	Positive charged surface: 391.91	Negative charged surface: 195.36	Volume: 349.5
Hydrophobic surface: 510.04	Hydrophilic surface: 77.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.