MMsINC Database Search


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MMsINC code: MMs00245228

Type: Neutral
Formula: C₁₈H₂₁FN₄O

SMILES:

Fc1cc(NC(=O)C2CCCN(C2)c2nc(ccn2)C)ccc1C

InChI:

InChI=1/C18H21FN4O/c1-12-5-6-15(10-16(12)19)22-17(24)14-4-3-9-23(11-14)18-20-8-7-13(2)21-18/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8699 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -3.89102	SlogP: 3.08764	Reactive groups: 0

Topological Properties
Globularity: 0.0219179	Sterimol/B1: 2.68963	Sterimol/B2: 3.26852	Sterimol/B3: 3.94885
Sterimol/B4: 6.45379	Sterimol/L: 18.3221

Surface and Volume Properties
Accessible surface: 599.434	Positive charged surface: 410.687	Negative charged surface: 188.747	Volume: 314.375
Hydrophobic surface: 539.428	Hydrophilic surface: 60.006

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.