MMsINC Database Search


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MMsINC code: MMs00627316

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O=C(N1CCC(CC1)C)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H20N2O3/c1-11-7-9-16(10-8-11)15(18)12(2)13-3-5-14(6-4-13)17(19)20/h3-6,11-12H,7-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.221 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.74786	SlogP: 2.9568	Reactive groups: 0

Topological Properties
Globularity: 0.112975	Sterimol/B1: 2.82085	Sterimol/B2: 3.3476	Sterimol/B3: 4.55919
Sterimol/B4: 4.82788	Sterimol/L: 16.0537

Surface and Volume Properties
Accessible surface: 509.968	Positive charged surface: 308.672	Negative charged surface: 201.295	Volume: 270
Hydrophobic surface: 367.367	Hydrophilic surface: 142.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.