MMsINC Database Search


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MMsINC code: MMs00146945

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(C(C#N)=C1N)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H23N3O3/c1-4-25(5-2)16-10-11-17-19(12-16)28-21(24)18(13-23)20(17)14-6-8-15(9-7-14)22(26)27-3/h6-12,20H,4-5,24H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1386 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.25101	SlogP: 3.53758	Reactive groups: 0

Topological Properties
Globularity: 0.166836	Sterimol/B1: 2.46749	Sterimol/B2: 4.28048	Sterimol/B3: 6.69187
Sterimol/B4: 8.00159	Sterimol/L: 16.8014

Surface and Volume Properties
Accessible surface: 656.78	Positive charged surface: 438.574	Negative charged surface: 218.206	Volume: 372
Hydrophobic surface: 438.176	Hydrophilic surface: 218.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.