MMsINC Database Search


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MMsINC code: MMs03023700

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)C(CCC)CCC

InChI:

InChI=1/C15H22N2O3/c1-4-6-12(7-5-2)15(18)16-14-10-13(17(19)20)9-8-11(14)3/h8-10,12H,4-7H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4994 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -5.00945	SlogP: 4.05812	Reactive groups: 0

Topological Properties
Globularity: 0.0487305	Sterimol/B1: 2.23367	Sterimol/B2: 2.56784	Sterimol/B3: 3.68103
Sterimol/B4: 8.97197	Sterimol/L: 13.7267

Surface and Volume Properties
Accessible surface: 538.389	Positive charged surface: 322.031	Negative charged surface: 216.357	Volume: 279.375
Hydrophobic surface: 390.884	Hydrophilic surface: 147.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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.