MMsINC Database Search


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MMsINC code: MMs00187275

Type: Neutral
Formula: C₁₈H₂₂FN₅O₂

SMILES:

Fc1ccc(cc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCC(C)C

InChI:

InChI=1/C18H22FN5O2/c1-11(2)9-20-17-21-15-14(22(17)3)16(25)24(18(26)23(15)4)10-12-5-7-13(19)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.27203 kcal/mol

Physical Properties
Molecular Weight: 359.405 g/mol	logS: -3.88016	SlogP: 3.4649	Reactive groups: 0

Topological Properties
Globularity: 0.0814393	Sterimol/B1: 4.05348	Sterimol/B2: 4.28963	Sterimol/B3: 4.62494
Sterimol/B4: 5.34581	Sterimol/L: 17.2643

Surface and Volume Properties
Accessible surface: 616.183	Positive charged surface: 440.145	Negative charged surface: 176.039	Volume: 339
Hydrophobic surface: 486.286	Hydrophilic surface: 129.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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.