MMsINC Database Search


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MMsINC code: MMs00623341

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O=C(N(C(C)C)C(C)C)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H20N2O3/c1-10(2)15(11(3)4)14(17)9-12-7-5-6-8-13(12)16(18)19/h5-8,10-11H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.932 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.58556	SlogP: 2.78267	Reactive groups: 0

Topological Properties
Globularity: 0.218071	Sterimol/B1: 2.25188	Sterimol/B2: 3.30825	Sterimol/B3: 5.56719
Sterimol/B4: 6.25734	Sterimol/L: 12.8601

Surface and Volume Properties
Accessible surface: 474.205	Positive charged surface: 267.74	Negative charged surface: 206.465	Volume: 258
Hydrophobic surface: 333.623	Hydrophilic surface: 140.582

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