MMsINC Database Search


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MMsINC code: MMs00416202

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)C)CCNc1nc2c(cc1C#N)c(cc(c2)C)C

InChI:

InChI=1/C22H21N3O2/c1-14-4-6-17(7-5-14)22(26)27-9-8-24-21-18(13-23)12-19-16(3)10-15(2)11-20(19)25-21/h4-7,10-12H,8-9H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9236 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -6.0299	SlogP: 4.30064	Reactive groups: 0

Topological Properties
Globularity: 0.0689822	Sterimol/B1: 2.65211	Sterimol/B2: 2.87277	Sterimol/B3: 6.31361
Sterimol/B4: 6.82	Sterimol/L: 18.9208

Surface and Volume Properties
Accessible surface: 676.561	Positive charged surface: 407.822	Negative charged surface: 263.44	Volume: 359.625
Hydrophobic surface: 538.845	Hydrophilic surface: 137.716

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.