MMsINC Database Search


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MMsINC code: MMs02610988

Type: Neutral
Formula: C₂₁H₂₁FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NC2CCCCC2)c1)-c1ccncc1

InChI:

InChI=1/C21H21FN4/c22-18-9-5-4-8-17(18)19-14-20(24-16-6-2-1-3-7-16)26-21(25-19)15-10-12-23-13-11-15/h4-5,8-14,16H,1-3,6-7H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6141 kcal/mol

Physical Properties
Molecular Weight: 348.425 g/mol	logS: -5.98428	SlogP: 5.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0422906	Sterimol/B1: 3.18039	Sterimol/B2: 3.22674	Sterimol/B3: 3.75479
Sterimol/B4: 11.1422	Sterimol/L: 16.1147

Surface and Volume Properties
Accessible surface: 598.751	Positive charged surface: 401.678	Negative charged surface: 186.003	Volume: 341.25
Hydrophobic surface: 533.798	Hydrophilic surface: 64.953

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.