MMsINC Database Search


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MMsINC code: MMs02338682

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C(CNC(CC)CC)C

InChI:

InChI=1/C15H22N2O4/c1-4-13(5-2)16-10-11(3)21-15(18)12-6-8-14(9-7-12)17(19)20/h6-9,11,13,16H,4-5,10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0902 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -3.70895	SlogP: 2.9183	Reactive groups: 0

Topological Properties
Globularity: 0.0678358	Sterimol/B1: 3.17838	Sterimol/B2: 3.74469	Sterimol/B3: 4.56681
Sterimol/B4: 6.12199	Sterimol/L: 17.2001

Surface and Volume Properties
Accessible surface: 564.176	Positive charged surface: 329.496	Negative charged surface: 234.68	Volume: 291.875
Hydrophobic surface: 381.208	Hydrophilic surface: 182.968

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

MMs02338683
NCID-ZINC01711725