MMsINC Database Search


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MMsINC code: MMs01790608

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C22H21N3O2/c1-14-21-18(17-5-3-4-6-19(17)25-21)13-20(24-14)22(26)23-12-11-15-7-9-16(27-2)10-8-15/h3-10,13,25H,11-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7558 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.75551	SlogP: 4.00559	Reactive groups: 0

Topological Properties
Globularity: 0.0235745	Sterimol/B1: 1.99087	Sterimol/B2: 3.12303	Sterimol/B3: 4.24779
Sterimol/B4: 8.41152	Sterimol/L: 22.1654

Surface and Volume Properties
Accessible surface: 664.699	Positive charged surface: 417.895	Negative charged surface: 234.835	Volume: 356.5
Hydrophobic surface: 578.204	Hydrophilic surface: 86.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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.