MMsINC Database Search


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MMsINC code: MMs00693652

Type: Neutral
Formula: C₂₁H₂₀FN₅O₂

SMILES:

Fc1ccccc1Cn1c2c(nc1N(Cc1ccccc1)C)N(C)C(=O)NC2=O

InChI:

InChI=1/C21H20FN5O2/c1-25(12-14-8-4-3-5-9-14)20-23-18-17(19(28)24-21(29)26(18)2)27(20)13-15-10-6-7-11-16(15)22/h3-11H,12-13H2,1-2H3,(H,24,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.881 kcal/mol

Physical Properties
Molecular Weight: 393.422 g/mol	logS: -5.15425	SlogP: 3.5393	Reactive groups: 0

Topological Properties
Globularity: 0.139553	Sterimol/B1: 2.12955	Sterimol/B2: 2.5481	Sterimol/B3: 5.47755
Sterimol/B4: 10.2466	Sterimol/L: 15.7838

Surface and Volume Properties
Accessible surface: 603.699	Positive charged surface: 397.645	Negative charged surface: 206.054	Volume: 362.75
Hydrophobic surface: 472.111	Hydrophilic surface: 131.588

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.