MMsINC Database Search


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MMsINC code: MMs00988513

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2ccc(cc2)C(C)C)-c2cc(ccc12)C

InChI:

InChI=1/C22H23N3O2/c1-14(2)16-5-7-18(8-6-16)24-21(26)12-25-22-17(11-23-25)13-27-20-9-4-15(3)10-19(20)22/h4-11,14H,12-13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.802 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -6.2576	SlogP: 5.04582	Reactive groups: 0

Topological Properties
Globularity: 0.0912553	Sterimol/B1: 2.35207	Sterimol/B2: 3.43783	Sterimol/B3: 4.74056
Sterimol/B4: 9.43171	Sterimol/L: 16.469

Surface and Volume Properties
Accessible surface: 633.024	Positive charged surface: 427.418	Negative charged surface: 205.607	Volume: 360.5
Hydrophobic surface: 511.99	Hydrophilic surface: 121.034

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.