MMsINC Database Search


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MMsINC code: MMs03621873

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

OCC(NC(=O)C1(CC1)c1ccccc1)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C21H24N2O3/c1-23(14-16-8-4-2-5-9-16)19(25)18(15-24)22-20(26)21(12-13-21)17-10-6-3-7-11-17/h2-11,18,24H,12-15H2,1H3,(H,22,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.945 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.52592	SlogP: 2.1203	Reactive groups: 0

Topological Properties
Globularity: 0.138782	Sterimol/B1: 2.43476	Sterimol/B2: 4.16449	Sterimol/B3: 5.68239
Sterimol/B4: 7.1637	Sterimol/L: 16.4872

Surface and Volume Properties
Accessible surface: 630.27	Positive charged surface: 394.908	Negative charged surface: 235.362	Volume: 355
Hydrophobic surface: 501.915	Hydrophilic surface: 128.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.