MMsINC Database Search


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MMsINC code: MMs01283977

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CCN1C(=O)C2(NC1=O)CCc1c(C2)cccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O3/c1-15-6-8-18(9-7-15)26-13-12-23-19(24)21(22-20(23)25)11-10-16-4-2-3-5-17(16)14-21/h2-9H,10-14H2,1H3,(H,22,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5259 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.56814	SlogP: 2.85326	Reactive groups: 0

Topological Properties
Globularity: 0.0890755	Sterimol/B1: 3.19183	Sterimol/B2: 3.53356	Sterimol/B3: 4.72498
Sterimol/B4: 6.54858	Sterimol/L: 18.3583

Surface and Volume Properties
Accessible surface: 609.22	Positive charged surface: 384.45	Negative charged surface: 224.77	Volume: 339.5
Hydrophobic surface: 533.289	Hydrophilic surface: 75.931

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.