MMsINC Database Search


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MMsINC code: MMs02142115

Type: Neutral
Formula: C₁₈H₂₁FN₄O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)c1ncc(cn1)CCC

InChI:

InChI=1/C18H21FN4O/c1-2-3-14-12-20-18(21-13-14)23-10-8-22(9-11-23)17(24)15-4-6-16(19)7-5-15/h4-7,12-13H,2-3,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.654 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -4.2861	SlogP: 2.53057	Reactive groups: 0

Topological Properties
Globularity: 0.0601378	Sterimol/B1: 3.18605	Sterimol/B2: 3.32343	Sterimol/B3: 4.42749
Sterimol/B4: 5.62949	Sterimol/L: 18.3171

Surface and Volume Properties
Accessible surface: 594.896	Positive charged surface: 416.834	Negative charged surface: 178.062	Volume: 318.5
Hydrophobic surface: 504.106	Hydrophilic surface: 90.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.