MMsINC Database Search


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MMsINC code: MMs02799200

Type: Neutral
Formula: C₁₈H₂₁FN₄O

SMILES:

Fc1ccc(cc1)CNC(=O)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C18H21FN4O/c1-13-8-9-20-18(22-13)23-10-2-3-15(12-23)17(24)21-11-14-4-6-16(19)7-5-14/h4-9,15H,2-3,10-12H2,1H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8168 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -3.67459	SlogP: 2.72332	Reactive groups: 0

Topological Properties
Globularity: 0.0610889	Sterimol/B1: 2.9528	Sterimol/B2: 3.1738	Sterimol/B3: 4.14081
Sterimol/B4: 7.68122	Sterimol/L: 16.1969

Surface and Volume Properties
Accessible surface: 603.909	Positive charged surface: 414.892	Negative charged surface: 189.017	Volume: 315.625
Hydrophobic surface: 536.388	Hydrophilic surface: 67.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.