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MMsINC code: MMs00807430

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(CCCN1CCC(CC1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H22N2O3/c1-13-6-9-16(10-7-13)8-3-11-20-15-5-2-4-14(12-15)17(18)19/h2,4-5,12-13H,3,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5322 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.59452	SlogP: 3.0956	Reactive groups: 0

Topological Properties
Globularity: 0.0251117	Sterimol/B1: 3.12969	Sterimol/B2: 3.23954	Sterimol/B3: 3.73985
Sterimol/B4: 4.96181	Sterimol/L: 18.8038

Surface and Volume Properties
Accessible surface: 544.348	Positive charged surface: 358.553	Negative charged surface: 185.795	Volume: 277.25
Hydrophobic surface: 433.719	Hydrophilic surface: 110.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00807431
CHEMBRIDGE-ZINC04870051