MMsINC Database Search


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MMsINC code: MMs03359167

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(C(C(=O)N2CCCCCC2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C21H22N2O3/c1-14(19(24)22-12-4-2-3-5-13-22)23-20(25)16-10-6-8-15-9-7-11-17(18(15)16)21(23)26/h6-11,14H,2-5,12-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.46 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.16232	SlogP: 3.2269	Reactive groups: 0

Topological Properties
Globularity: 0.076078	Sterimol/B1: 2.19171	Sterimol/B2: 4.16741	Sterimol/B3: 5.75859
Sterimol/B4: 5.94242	Sterimol/L: 15.778

Surface and Volume Properties
Accessible surface: 566.957	Positive charged surface: 356.941	Negative charged surface: 198.637	Volume: 334.375
Hydrophobic surface: 488.244	Hydrophilic surface: 78.713

Pharmacophoric Properties
Hydrogen bond donors: 0	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.