MMsINC Database Search


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MMsINC code: MMs03959699

Type: Neutral
Formula: C₂₀H₃₀FN₃O₄

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)COCC(=O)NCCCOC(C)C

InChI:

InChI=1/C20H30FN3O4/c1-16(2)28-13-5-8-22-19(25)14-27-15-20(26)24-11-9-23(10-12-24)18-7-4-3-6-17(18)21/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.622 kcal/mol

Physical Properties
Molecular Weight: 395.475 g/mol	logS: -3.13673	SlogP: 1.4222	Reactive groups: 0

Topological Properties
Globularity: 0.0230369	Sterimol/B1: 2.9517	Sterimol/B2: 3.3098	Sterimol/B3: 4.19057
Sterimol/B4: 5.86734	Sterimol/L: 25.2448

Surface and Volume Properties
Accessible surface: 747.374	Positive charged surface: 536.425	Negative charged surface: 210.95	Volume: 385.25
Hydrophobic surface: 591.005	Hydrophilic surface: 156.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.