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MMsINC code: MMs01131155

Type: Neutral
Formula: C₂₃H₂₈FN₃O

SMILES:

Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCCCCCC)CC)cc1

InChI:

InChI=1/C23H28FN3O/c1-3-5-6-9-16-25-20(4-2)22-26-21-11-8-7-10-19(21)23(28)27(22)18-14-12-17(24)13-15-18/h7-8,10-15,20,25H,3-6,9,16H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4326 kcal/mol

Physical Properties
Molecular Weight: 381.495 g/mol	logS: -6.57486	SlogP: 5.4646	Reactive groups: 0

Topological Properties
Globularity: 0.182053	Sterimol/B1: 3.77108	Sterimol/B2: 5.86487	Sterimol/B3: 6.73446
Sterimol/B4: 7.15161	Sterimol/L: 16.259

Surface and Volume Properties
Accessible surface: 683.488	Positive charged surface: 437.913	Negative charged surface: 245.575	Volume: 386.25
Hydrophobic surface: 600.406	Hydrophilic surface: 83.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01131156
COMGENEX-ZINC04345379