MMsINC Database Search


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MMsINC code: MMs00376057

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

OC(CN(CCc1ccccc1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H20N2O3/c1-18(11-10-14-6-3-2-4-7-14)13-17(20)15-8-5-9-16(12-15)19(21)22/h2-9,12,17,20H,10-11,13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6642 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.67339	SlogP: 2.89817	Reactive groups: 0

Topological Properties
Globularity: 0.07284	Sterimol/B1: 2.46296	Sterimol/B2: 2.92936	Sterimol/B3: 4.85657
Sterimol/B4: 6.40886	Sterimol/L: 17.6933

Surface and Volume Properties
Accessible surface: 562.859	Positive charged surface: 316.382	Negative charged surface: 246.477	Volume: 295.75
Hydrophobic surface: 441.553	Hydrophilic surface: 121.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00376058
ASINEX-ZINC04833197