MMsINC Database Search


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MMsINC code: MMs02808389

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3743 kcal/mol

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

Topological Properties
Globularity: 0.0529739	Sterimol/B1: 2.56889	Sterimol/B2: 3.4734	Sterimol/B3: 4.8836
Sterimol/B4: 5.55582	Sterimol/L: 19.985

Surface and Volume Properties
Accessible surface: 633.383	Positive charged surface: 379.375	Negative charged surface: 254.008	Volume: 350.375
Hydrophobic surface: 507.26	Hydrophilic surface: 126.123

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.