MMsINC Database Search


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MMsINC code: MMs00542150

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1cc2c([nH]cc2CCNC2CC(=O)N(C2=O)c2ccccc2)cc1

InChI:

InChI=1/C21H21N3O3/c1-27-16-7-8-18-17(11-16)14(13-23-18)9-10-22-19-12-20(25)24(21(19)26)15-5-3-2-4-6-15/h2-8,11,13,19,22-23H,9-10,12H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9187 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -3.83564	SlogP: 2.64067	Reactive groups: 0

Topological Properties
Globularity: 0.04209	Sterimol/B1: 2.45927	Sterimol/B2: 3.2356	Sterimol/B3: 3.3257
Sterimol/B4: 9.43574	Sterimol/L: 16.5233

Surface and Volume Properties
Accessible surface: 649.055	Positive charged surface: 410.794	Negative charged surface: 233.438	Volume: 347.875
Hydrophobic surface: 509.049	Hydrophilic surface: 140.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.