MMsINC Database Search


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MMsINC code: MMs01792586

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

Oc1cc(N2C(=O)C(CC2=O)c2c3c(n(c2)CCC)cccc3)ccc1

InChI:

InChI=1/C21H20N2O3/c1-2-10-22-13-18(16-8-3-4-9-19(16)22)17-12-20(25)23(21(17)26)14-6-5-7-15(24)11-14/h3-9,11,13,17,24H,2,10,12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2271 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -3.95392	SlogP: 4.0704	Reactive groups: 0

Topological Properties
Globularity: 0.0766919	Sterimol/B1: 2.13119	Sterimol/B2: 3.39255	Sterimol/B3: 4.29828
Sterimol/B4: 9.46011	Sterimol/L: 16.2133

Surface and Volume Properties
Accessible surface: 609.148	Positive charged surface: 353.171	Negative charged surface: 251.109	Volume: 338.5
Hydrophobic surface: 461.765	Hydrophilic surface: 147.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.