MMsINC Database Search


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MMsINC code: MMs00548973

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H21N3O/c1-14(2)15-4-6-16(7-5-15)19-12-21(25-22(24)20(19)13-23)17-8-10-18(26-3)11-9-17/h4-12,14H,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6413 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -6.88611	SlogP: 5.00148	Reactive groups: 0

Topological Properties
Globularity: 0.0300737	Sterimol/B1: 2.26367	Sterimol/B2: 4.11043	Sterimol/B3: 4.33534
Sterimol/B4: 7.70509	Sterimol/L: 17.7897

Surface and Volume Properties
Accessible surface: 638.305	Positive charged surface: 400.138	Negative charged surface: 228.302	Volume: 348.625
Hydrophobic surface: 449.853	Hydrophilic surface: 188.452

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.