MMsINC Database Search


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MMsINC code: MMs00252793

Type: Neutral
Formula: C₂₁H₂₄FN₅O

SMILES:

Fc1cc2nnn(c2cc1)C1CCN(CC1)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H24FN5O/c1-14(2)15-3-6-17(7-4-15)23-21(28)26-11-9-18(10-12-26)27-20-8-5-16(22)13-19(20)24-25-27/h3-8,13-14,18H,9-12H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6684 kcal/mol

Physical Properties
Molecular Weight: 381.455 g/mol	logS: -5.13405	SlogP: 4.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0468178	Sterimol/B1: 3.39747	Sterimol/B2: 3.63969	Sterimol/B3: 3.91926
Sterimol/B4: 4.82703	Sterimol/L: 21.6985

Surface and Volume Properties
Accessible surface: 654.369	Positive charged surface: 402.642	Negative charged surface: 251.726	Volume: 363.125
Hydrophobic surface: 530.991	Hydrophilic surface: 123.378

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.