MMsINC Database Search


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MMsINC code: MMs00252592

Type: Neutral
Formula: C₂₁H₂₁FN₄O₂

SMILES:

Fc1cc2ncn(c2cc1)C1CCN(CC1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H21FN4O2/c1-14(27)15-3-2-4-17(11-15)24-21(28)25-9-7-18(8-10-25)26-13-23-19-12-16(22)5-6-20(19)26/h2-6,11-13,18H,7-10H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7734 kcal/mol

Physical Properties
Molecular Weight: 380.423 g/mol	logS: -4.58988	SlogP: 4.3425	Reactive groups: 0

Topological Properties
Globularity: 0.0454283	Sterimol/B1: 2.75025	Sterimol/B2: 3.72835	Sterimol/B3: 3.89166
Sterimol/B4: 6.10592	Sterimol/L: 20.7341

Surface and Volume Properties
Accessible surface: 641.093	Positive charged surface: 387.64	Negative charged surface: 253.453	Volume: 352.25
Hydrophobic surface: 539.358	Hydrophilic surface: 101.735

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.