MMsINC Database Search


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MMsINC code: MMs01151149

Type: Neutral
Formula: C₂₄H₂₆FN₅O

SMILES:

Fc1ccccc1NC(=O)N1Cc2c(nc(nc2N(C(C)C)C)-c2ccccc2)CC1

InChI:

InChI=1/C24H26FN5O/c1-16(2)29(3)23-18-15-30(24(31)27-21-12-8-7-11-19(21)25)14-13-20(18)26-22(28-23)17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.107 kcal/mol

Physical Properties
Molecular Weight: 419.504 g/mol	logS: -6.20348	SlogP: 4.98387	Reactive groups: 0

Topological Properties
Globularity: 0.112003	Sterimol/B1: 2.14427	Sterimol/B2: 3.61214	Sterimol/B3: 5.09733
Sterimol/B4: 9.5697	Sterimol/L: 19.4921

Surface and Volume Properties
Accessible surface: 701.357	Positive charged surface: 440.615	Negative charged surface: 254.766	Volume: 407.875
Hydrophobic surface: 615.626	Hydrophilic surface: 85.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.