MMsINC Database Search


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MMsINC code: MMs02808390

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(CC)c1ccc(N2C(=O)C(n3c4cc(C)c(cc4nc3)C)CC2=O)cc1

InChI:

InChI=1/C21H21N3O3/c1-4-27-16-7-5-15(6-8-16)24-20(25)11-19(21(24)26)23-12-22-17-9-13(2)14(3)10-18(17)23/h5-10,12,19H,4,11H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2771 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.33253	SlogP: 3.65194	Reactive groups: 0

Topological Properties
Globularity: 0.0493865	Sterimol/B1: 2.98942	Sterimol/B2: 3.56451	Sterimol/B3: 4.53484
Sterimol/B4: 5.57373	Sterimol/L: 20.4154

Surface and Volume Properties
Accessible surface: 638.606	Positive charged surface: 380.812	Negative charged surface: 257.794	Volume: 349
Hydrophobic surface: 509.183	Hydrophilic surface: 129.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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.