MMsINC Database Search


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MMsINC code: MMs03270612

Type: Ionized
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O1CCN(CC1)C(=O)COc1cc(ccc1)C[NH2+]C(C)(C)C

InChI:

InChI=1/C17H26N2O3/c1-17(2,3)18-12-14-5-4-6-15(11-14)22-13-16(20)19-7-9-21-10-8-19/h4-6,11,18H,7-10,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.136 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.49106	SlogP: 1.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0397562	Sterimol/B1: 3.22756	Sterimol/B2: 3.96877	Sterimol/B3: 4.48009
Sterimol/B4: 5.00565	Sterimol/L: 18.353

Surface and Volume Properties
Accessible surface: 605.638	Positive charged surface: 450.744	Negative charged surface: 154.894	Volume: 322
Hydrophobic surface: 482.395	Hydrophilic surface: 123.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03270611
PUBCHEM-ZINC05444091