MMsINC Database Search


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MMsINC code: MMs01287966

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCCC(=O)Nc2ccccc2C(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-14(2)15-8-5-6-11-18(15)22-19(24)12-7-13-23-20(25)16-9-3-4-10-17(16)21(23)26/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3506 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.20576	SlogP: 3.8249	Reactive groups: 0

Topological Properties
Globularity: 0.0517423	Sterimol/B1: 2.60555	Sterimol/B2: 3.17111	Sterimol/B3: 5.12291
Sterimol/B4: 6.97735	Sterimol/L: 18.748

Surface and Volume Properties
Accessible surface: 635.292	Positive charged surface: 386.527	Negative charged surface: 248.765	Volume: 345.25
Hydrophobic surface: 490.493	Hydrophilic surface: 144.799

Pharmacophoric Properties
Hydrogen bond donors: 1	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.