MMsINC Database Search


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MMsINC code: MMs00819304

Type: Neutral
Formula: C₂₀H₂₉FN₄O₃

SMILES:

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

InChI:

InChI=1/C20H29FN4O3/c1-14(2)20(26)23-10-8-22(9-11-23)18-13-17(16(21)12-19(18)25(27)28)24-7-5-4-6-15(24)3/h12-15H,4-11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.886 kcal/mol

Physical Properties
Molecular Weight: 392.475 g/mol	logS: -4.03259	SlogP: 3.4173	Reactive groups: 0

Topological Properties
Globularity: 0.116883	Sterimol/B1: 2.44945	Sterimol/B2: 5.33873	Sterimol/B3: 5.94097
Sterimol/B4: 7.01435	Sterimol/L: 15.3627

Surface and Volume Properties
Accessible surface: 636.679	Positive charged surface: 430.878	Negative charged surface: 205.801	Volume: 370.375
Hydrophobic surface: 475.954	Hydrophilic surface: 160.725

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.