MMsINC Database Search


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MMsINC code: MMs00141896

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C21H22N2O3/c1-4-11-23-17-8-6-5-7-15(17)19(24)18(21(23)26)20(25)22-16-12-13(2)9-10-14(16)3/h5-10,12,24H,4,11H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0404 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.95267	SlogP: 3.96784	Reactive groups: 0

Topological Properties
Globularity: 0.0262984	Sterimol/B1: 2.20544	Sterimol/B2: 3.07246	Sterimol/B3: 3.19696
Sterimol/B4: 9.10441	Sterimol/L: 16.1072

Surface and Volume Properties
Accessible surface: 606.835	Positive charged surface: 372.917	Negative charged surface: 233.918	Volume: 346.125
Hydrophobic surface: 504.711	Hydrophilic surface: 102.124

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.