MMsINC Database Search


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MMsINC code: MMs02875847

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

Oc1ccccc1N1C(=O)C(CC1=O)c1c2c(n(c1)CCC)cccc2

InChI:

InChI=1/C21H20N2O3/c1-2-11-22-13-16(14-7-3-4-8-17(14)22)15-12-20(25)23(21(15)26)18-9-5-6-10-19(18)24/h3-10,13,15,24H,2,11-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3073 kcal/mol

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

Topological Properties
Globularity: 0.0791536	Sterimol/B1: 2.10004	Sterimol/B2: 3.28969	Sterimol/B3: 4.38642
Sterimol/B4: 9.51407	Sterimol/L: 15.4193

Surface and Volume Properties
Accessible surface: 606.142	Positive charged surface: 345.652	Negative charged surface: 256.216	Volume: 336
Hydrophobic surface: 474.149	Hydrophilic surface: 131.993

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.