MMsINC Database Search


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MMsINC code: MMs00266990

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O3/c1-2-3-13-23-17-12-8-7-11-16(17)19(24)18(21(23)26)20(25)22-14-15-9-5-4-6-10-15/h4-12,24H,2-3,13-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0514 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.77754	SlogP: 3.6852	Reactive groups: 0

Topological Properties
Globularity: 0.0658692	Sterimol/B1: 2.13408	Sterimol/B2: 3.67634	Sterimol/B3: 4.17461
Sterimol/B4: 9.23198	Sterimol/L: 17.6397

Surface and Volume Properties
Accessible surface: 627.952	Positive charged surface: 382.595	Negative charged surface: 245.357	Volume: 345.375
Hydrophobic surface: 503.727	Hydrophilic surface: 124.225

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.