MMsINC Database Search


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MMsINC code: MMs00747057

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O=C(N(CCCC)CC)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H20N2O3/c1-4-6-9-15(5-2)14(17)12-7-8-13(16(18)19)11(3)10-12/h7-8,10H,4-6,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1445 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.74713	SlogP: 3.16542	Reactive groups: 0

Topological Properties
Globularity: 0.049271	Sterimol/B1: 2.50838	Sterimol/B2: 3.75592	Sterimol/B3: 4.11297
Sterimol/B4: 5.55195	Sterimol/L: 15.9028

Surface and Volume Properties
Accessible surface: 501.194	Positive charged surface: 299.958	Negative charged surface: 201.236	Volume: 262.25
Hydrophobic surface: 361.09	Hydrophilic surface: 140.104

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.