MMsINC Database Search


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MMsINC code: MMs03515376

Type: Ionized
Formula: C₁₇H₂₄NO₂-

SMILES:

O=C([O-])c1ncc(cc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C17H25NO2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(17(19)20)18-12-15/h10-14H,2-9H2,1H3,(H,19,20)/p-1/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4438 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -5.72014	SlogP: 3.2992	Reactive groups: 0

Topological Properties
Globularity: 0.0466978	Sterimol/B1: 2.95458	Sterimol/B2: 3.34877	Sterimol/B3: 3.40532
Sterimol/B4: 4.26467	Sterimol/L: 19.6275

Surface and Volume Properties
Accessible surface: 560.506	Positive charged surface: 393.996	Negative charged surface: 166.51	Volume: 293
Hydrophobic surface: 432.952	Hydrophilic surface: 127.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03515375
PUBCHEM-ZINC06050848