MMsINC Database Search


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MMsINC code: MMs02481026

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)C(CC)C)Cc1ccccc1

InChI:

InChI=1/C15H22N2O3/c1-3-10(2)13(16)14(18)17-12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)/t10-,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3147 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.52565	SlogP: 1.17187	Reactive groups: 0

Topological Properties
Globularity: 0.123502	Sterimol/B1: 3.34717	Sterimol/B2: 3.40914	Sterimol/B3: 4.82324
Sterimol/B4: 6.56873	Sterimol/L: 12.4798

Surface and Volume Properties
Accessible surface: 498.741	Positive charged surface: 314.919	Negative charged surface: 183.821	Volume: 276
Hydrophobic surface: 306.989	Hydrophilic surface: 191.752

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.