MMsINC Database Search


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MMsINC code: MMs00824785

Type: Neutral
Formula: C₂₁H₃₁FN₄O₃

SMILES:

Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)CCCC)cc1N1CCCCC1C

InChI:

InChI=1/C21H31FN4O3/c1-3-4-8-21(27)24-12-10-23(11-13-24)19-15-18(17(22)14-20(19)26(28)29)25-9-6-5-7-16(25)2/h14-16H,3-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.805 kcal/mol

Physical Properties
Molecular Weight: 406.502 g/mol	logS: -4.86126	SlogP: 3.9515	Reactive groups: 0

Topological Properties
Globularity: 0.0939188	Sterimol/B1: 3.65193	Sterimol/B2: 3.81286	Sterimol/B3: 4.53457
Sterimol/B4: 9.47393	Sterimol/L: 16.901

Surface and Volume Properties
Accessible surface: 675.801	Positive charged surface: 476.948	Negative charged surface: 198.853	Volume: 388.875
Hydrophobic surface: 525.878	Hydrophilic surface: 149.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.