MMsINC Database Search


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MMsINC code: MMs00835968

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)c1c2[nH]c3c(CCCC3C(=O)N)c2ccc1)CC

InChI:

InChI=1/C16H18N2O3/c1-2-21-16(20)12-8-4-6-10-9-5-3-7-11(15(17)19)13(9)18-14(10)12/h4,6,8,11,18H,2-3,5,7H2,1H3,(H2,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5724 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.62565	SlogP: 2.24977	Reactive groups: 0

Topological Properties
Globularity: 0.0286651	Sterimol/B1: 2.91508	Sterimol/B2: 3.06272	Sterimol/B3: 4.57285
Sterimol/B4: 6.50937	Sterimol/L: 15.1786

Surface and Volume Properties
Accessible surface: 525.203	Positive charged surface: 361.711	Negative charged surface: 157.536	Volume: 272
Hydrophobic surface: 366.045	Hydrophilic surface: 159.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.