MMsINC Database Search


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MMsINC code: MMs00467505

Type: Neutral
Formula: C₁₇H₂₅N₂O₃+

SMILES:

OCC1C2[N+](CCC1)(CCCC2)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H25N2O3/c20-13-15-4-3-11-19(10-2-1-5-17(15)19)12-14-6-8-16(9-7-14)18(21)22/h6-9,15,17,20H,1-5,10-13H2/q+1/t15-,17+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.534 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.0965	SlogP: 3.1328	Reactive groups: 0

Topological Properties
Globularity: 0.202638	Sterimol/B1: 3.87761	Sterimol/B2: 4.23702	Sterimol/B3: 4.71472
Sterimol/B4: 5.48979	Sterimol/L: 13.4749

Surface and Volume Properties
Accessible surface: 490.525	Positive charged surface: 315.923	Negative charged surface: 174.602	Volume: 289.25
Hydrophobic surface: 344.327	Hydrophilic surface: 146.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.