MMsINC Database Search


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MMsINC code: MMs03186551

Type: Neutral
Formula: C₁₈H₂₁FN₄O

SMILES:

Fc1cc(NC(=O)C2CCN(CC2)c2nc(ccn2)C)c(cc1)C

InChI:

InChI=1/C18H21FN4O/c1-12-3-4-15(19)11-16(12)22-17(24)14-6-9-23(10-7-14)18-20-8-5-13(2)21-18/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8282 kcal/mol

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

Topological Properties
Globularity: 0.063052	Sterimol/B1: 2.13495	Sterimol/B2: 2.43723	Sterimol/B3: 5.44437
Sterimol/B4: 5.98981	Sterimol/L: 18.076

Surface and Volume Properties
Accessible surface: 594.706	Positive charged surface: 408.604	Negative charged surface: 186.102	Volume: 312.875
Hydrophobic surface: 542.023	Hydrophilic surface: 52.683

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.