MMsINC Database Search


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MMsINC code: MMs01840780

Type: Neutral
Formula: C₂₂H₂₀FN₅O₂

SMILES:

Fc1ccccc1CN1C(=O)c2n3CCN(c3nc2N(C)C1=O)c1ccccc1C

InChI:

InChI=1/C22H20FN5O2/c1-14-7-3-6-10-17(14)26-11-12-27-18-19(24-21(26)27)25(2)22(30)28(20(18)29)13-15-8-4-5-9-16(15)23/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6066 kcal/mol

Physical Properties
Molecular Weight: 405.433 g/mol	logS: -5.41353	SlogP: 4.22732	Reactive groups: 0

Topological Properties
Globularity: 0.115636	Sterimol/B1: 2.24244	Sterimol/B2: 3.4339	Sterimol/B3: 6.15796
Sterimol/B4: 6.67915	Sterimol/L: 17.5222

Surface and Volume Properties
Accessible surface: 647.977	Positive charged surface: 428.243	Negative charged surface: 219.733	Volume: 371.375
Hydrophobic surface: 559.663	Hydrophilic surface: 88.314

Pharmacophoric Properties
Hydrogen bond donors: 0	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.