MMsINC Database Search


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MMsINC code: MMs01012607

Type: Neutral
Formula: C₂₁H₁₉FN₄O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CN1N=C(n2c(cc3cc(OC)ccc23)C1=O)C

InChI:

InChI=1/C21H19FN4O3/c1-13-24-25(12-20(27)23-11-14-3-5-16(22)6-4-14)21(28)19-10-15-9-17(29-2)7-8-18(15)26(13)19/h3-10H,11-12H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.018 kcal/mol

Physical Properties
Molecular Weight: 394.406 g/mol	logS: -4.79788	SlogP: 3.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0236785	Sterimol/B1: 2.26294	Sterimol/B2: 3.14911	Sterimol/B3: 3.57571
Sterimol/B4: 7.24052	Sterimol/L: 22.6277

Surface and Volume Properties
Accessible surface: 664.432	Positive charged surface: 395.293	Negative charged surface: 263.662	Volume: 357.75
Hydrophobic surface: 541.658	Hydrophilic surface: 122.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.