MMsINC Database Search


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MMsINC code: MMs01185009

Type: Neutral
Formula: C₂₁H₂₇F₂N₃O

SMILES:

Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)C(C)C)C1CCCCC1

InChI:

InChI=1/C21H27F2N3O/c1-15(2)21(27)26(17-6-4-3-5-7-17)14-20-24-10-11-25(20)13-16-8-9-18(22)19(23)12-16/h8-12,15,17H,3-7,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2167 kcal/mol

Physical Properties
Molecular Weight: 375.463 g/mol	logS: -3.99497	SlogP: 5.0597	Reactive groups: 0

Topological Properties
Globularity: 0.15213	Sterimol/B1: 1.969	Sterimol/B2: 3.62829	Sterimol/B3: 4.49728
Sterimol/B4: 8.71707	Sterimol/L: 15.8969

Surface and Volume Properties
Accessible surface: 602.965	Positive charged surface: 402.289	Negative charged surface: 200.676	Volume: 367.625
Hydrophobic surface: 531.916	Hydrophilic surface: 71.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.