MMsINC Database Search


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MMsINC code: MMs03782676

Type: Neutral
Formula: C₂₀H₂₄FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1NCCN1CCCCC1

InChI:

InChI=1/C20H24FN3O3/c21-16-10-14-18(11-17(16)22-6-9-23-7-2-1-3-8-23)24(13-4-5-13)12-15(19(14)25)20(26)27/h10-13,22H,1-9H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1471 kcal/mol

Physical Properties
Molecular Weight: 373.428 g/mol	logS: -3.3399	SlogP: 2.8571	Reactive groups: 1

Topological Properties
Globularity: 0.0288892	Sterimol/B1: 2.93471	Sterimol/B2: 3.03301	Sterimol/B3: 3.41137
Sterimol/B4: 8.24297	Sterimol/L: 18.6515

Surface and Volume Properties
Accessible surface: 633.199	Positive charged surface: 430.279	Negative charged surface: 202.92	Volume: 352.5
Hydrophobic surface: 446.71	Hydrophilic surface: 186.489

Pharmacophoric Properties
Hydrogen bond donors: 3	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.