MMsINC Database Search


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MMsINC code: MMs01989832

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)CCN1CCN(CC1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H20N2O3/c1-12-2-4-13(5-3-12)15(20)17-10-8-16(9-11-17)7-6-14(18)19/h2-5H,6-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3724 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -1.82343	SlogP: 1.22752	Reactive groups: 0

Topological Properties
Globularity: 0.0713484	Sterimol/B1: 2.69483	Sterimol/B2: 3.24311	Sterimol/B3: 3.71801
Sterimol/B4: 6.87794	Sterimol/L: 15.9683

Surface and Volume Properties
Accessible surface: 525.522	Positive charged surface: 361.836	Negative charged surface: 163.686	Volume: 270
Hydrophobic surface: 391.182	Hydrophilic surface: 134.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.