MMsINC Database Search


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MMsINC code: MMs03693578

Type: Neutral
Formula: C₁₈H₂₂FN₅O₂

SMILES:

Fc1nc(N)c2nc(n(c2n1)CCCC)Cc1cc(OC)ccc1OC

InChI:

InChI=1/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.796 kcal/mol

Physical Properties
Molecular Weight: 359.405 g/mol	logS: -5.07452	SlogP: 3.22207	Reactive groups: 1

Topological Properties
Globularity: 0.178939	Sterimol/B1: 2.56104	Sterimol/B2: 2.75833	Sterimol/B3: 5.87065
Sterimol/B4: 10.4801	Sterimol/L: 13.2697

Surface and Volume Properties
Accessible surface: 625.003	Positive charged surface: 463.934	Negative charged surface: 161.069	Volume: 338
Hydrophobic surface: 455.814	Hydrophilic surface: 169.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.