MMsINC Database Search


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MMsINC code: MMs01843566

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)CC(C)C)cccc2C

InChI:

InChI=1/C21H23N3O2/c1-14(2)12-24(21(26)17-8-5-9-22-11-17)13-18-10-16-7-4-6-15(3)19(16)23-20(18)25/h4-11,14H,12-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.259 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.69234	SlogP: 3.52392	Reactive groups: 0

Topological Properties
Globularity: 0.0573087	Sterimol/B1: 2.85941	Sterimol/B2: 4.06021	Sterimol/B3: 5.41506
Sterimol/B4: 7.32481	Sterimol/L: 15.3575

Surface and Volume Properties
Accessible surface: 591.577	Positive charged surface: 376.058	Negative charged surface: 215.519	Volume: 345.75
Hydrophobic surface: 473.084	Hydrophilic surface: 118.493

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.