MMsINC Database Search


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MMsINC code: MMs01843211

Type: Neutral
Formula: C₂₁H₂₀FN₅O

SMILES:

Fc1ccc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(OC)ccc23)cc1

InChI:

InChI=1/C21H20FN5O/c1-28-16-6-7-17-18(12-16)25-20-19(17)23-13-24-21(20)27-10-8-26(9-11-27)15-4-2-14(22)3-5-15/h2-7,12-13,25H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.425 kcal/mol

Physical Properties
Molecular Weight: 377.423 g/mol	logS: -4.84774	SlogP: 3.5854	Reactive groups: 0

Topological Properties
Globularity: 0.0261552	Sterimol/B1: 2.43176	Sterimol/B2: 2.97591	Sterimol/B3: 3.54563
Sterimol/B4: 8.54728	Sterimol/L: 19.3762

Surface and Volume Properties
Accessible surface: 623.075	Positive charged surface: 421.609	Negative charged surface: 195.931	Volume: 349.125
Hydrophobic surface: 513.177	Hydrophilic surface: 109.898

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.