MMsINC Database Search


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MMsINC code: MMs01032470

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2ccc(cc2)C(C)C)-c2c1cccc2

InChI:

InChI=1/C21H21N3O2/c1-14(2)15-7-9-17(10-8-15)23-20(25)12-24-21-16(11-22-24)13-26-19-6-4-3-5-18(19)21/h3-11,14H,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.016 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.78368	SlogP: 4.7374	Reactive groups: 0

Topological Properties
Globularity: 0.0886758	Sterimol/B1: 3.92291	Sterimol/B2: 4.09018	Sterimol/B3: 4.44443
Sterimol/B4: 6.55413	Sterimol/L: 16.5036

Surface and Volume Properties
Accessible surface: 608.337	Positive charged surface: 407.769	Negative charged surface: 200.568	Volume: 339.875
Hydrophobic surface: 485.408	Hydrophilic surface: 122.929

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.