MMsINC Database Search


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MMsINC code: MMs00329568

Type: Neutral
Formula: C₁₈H₁₈FN₅O₂

SMILES:

Fc1ccc(cc1)-c1nc(c2NC(=O)N(c2n1)C1CCCCC1)C(=O)N

InChI:

InChI=1/C18H18FN5O2/c19-11-8-6-10(7-9-11)16-21-13(15(20)25)14-17(23-16)24(18(26)22-14)12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H2,20,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6838 kcal/mol

Physical Properties
Molecular Weight: 355.373 g/mol	logS: -5.5715	SlogP: 3.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0544595	Sterimol/B1: 3.62307	Sterimol/B2: 3.62523	Sterimol/B3: 5.03017
Sterimol/B4: 7.40108	Sterimol/L: 15.1177

Surface and Volume Properties
Accessible surface: 571.998	Positive charged surface: 360.312	Negative charged surface: 206.15	Volume: 319.125
Hydrophobic surface: 389.872	Hydrophilic surface: 182.126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.