MMsINC Database Search


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MMsINC code: MMs01054204

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1cc(N2C=C(c3c(cccc3)C2=O)C(=O)N(CCC#N)C)ccc1

InChI:

InChI=1/C21H19N3O3/c1-23(12-6-11-22)20(25)19-14-24(15-7-5-8-16(13-15)27-2)21(26)18-10-4-3-9-17(18)19/h3-5,7-10,13-14H,6,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.765 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.02969	SlogP: 3.06858	Reactive groups: 0

Topological Properties
Globularity: 0.068328	Sterimol/B1: 2.21363	Sterimol/B2: 4.02739	Sterimol/B3: 5.24323
Sterimol/B4: 8.20009	Sterimol/L: 18.2287

Surface and Volume Properties
Accessible surface: 619.606	Positive charged surface: 390.863	Negative charged surface: 228.742	Volume: 348.125
Hydrophobic surface: 474.106	Hydrophilic surface: 145.5

Pharmacophoric Properties
Hydrogen bond donors: 0	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.