MMsINC Database Search


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MMsINC code: MMs03174696

Type: Neutral
Formula: C₂₃H₂₄FN₅O₂

SMILES:

Fc1ccc(cc1)CCNc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccc(cc1)C

InChI:

InChI=1/C23H24FN5O2/c1-15-4-6-17(7-5-15)14-29-19-20(27(2)23(31)28(3)21(19)30)26-22(29)25-13-12-16-8-10-18(24)11-9-16/h4-11H,12-14H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5448 kcal/mol

Physical Properties
Molecular Weight: 421.476 g/mol	logS: -5.4527	SlogP: 3.94169	Reactive groups: 0

Topological Properties
Globularity: 0.0966349	Sterimol/B1: 2.3255	Sterimol/B2: 2.56555	Sterimol/B3: 5.53017
Sterimol/B4: 11.9327	Sterimol/L: 17.4161

Surface and Volume Properties
Accessible surface: 711.975	Positive charged surface: 473.146	Negative charged surface: 238.828	Volume: 399.75
Hydrophobic surface: 610.765	Hydrophilic surface: 101.21

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.