MMsINC Database Search


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MMsINC code: MMs00897263

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2ccc(cc2)C#N)C1=O

InChI:

InChI=1/C21H19N3O3/c1-3-24(4-2)17-10-7-15-11-18(21(26)27-19(15)12-17)20(25)23-16-8-5-14(13-22)6-9-16/h5-12H,3-4H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.682 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.70978	SlogP: 3.34558	Reactive groups: 0

Topological Properties
Globularity: 0.0224239	Sterimol/B1: 2.11265	Sterimol/B2: 2.84636	Sterimol/B3: 4.33634
Sterimol/B4: 6.29188	Sterimol/L: 20.9018

Surface and Volume Properties
Accessible surface: 632.556	Positive charged surface: 367.866	Negative charged surface: 264.689	Volume: 348.25
Hydrophobic surface: 407.741	Hydrophilic surface: 224.815

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.